methyl (1R,17R,18R)-17-ethyl-6-[(1R,12R,14S,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

• ChemBase编号: 130167
• 分子式: C43H52N4O5
• 平均质量: 704.89678
• 单一同位素质量: 704.39377078
• SMILES: O=C(OC)[C@@]12[C@@H]3N(CC(C1)C[C@H]3CC)CCc1c2[nH]c2c1cc(OC)c([C@H]1C[C@H]3[C@H](C(=O)OC)[C@H](N(C)C/C/3=C\C)Cc3c1[nH]c1c3cccc1)c2
• Canonical SMILES: COC(=O)[C@H]1[C@@H]2C[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3[C@H]4[C@@]5(CC(C[C@H]4CC)C3)C(=O)OC)c3c(C[C@H]1N(C/C/2=C\C)C)c1ccccc1[nH]3
• InChI: InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/t23?,24-,28-,31-,35-,37+,40-,43+/m1/s1
• InChIKey: VCMIRXRRQJNZJT-NWXJWZHDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,17R,18R)-17-ethyl-6-[(1R,12R,14S,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• IUPAC传统名: methyl (1R,17R,18R)-17-ethyl-6-[(1R,12R,14S,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• 别名: Voacamine

登记号

• CAS号: 3371-85-5
• PubChem SID: 162224451
• PubChem CID: 11953931; 71308303
• CHEMBL: 445022
• Chemspider ID: 24751853
• DrugBank ID: DB04877
• 维基百科标题: Voacamine

理论计算性质

• Acid pKa: 15.555076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2435583
• LogD (pH = 7.4): 4.679502
• Log P: 6.2061973
• 摩尔折射率: 203.6844 cm^3
• 极化性: 81.28505 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false