methyl (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

• ChemBase编号: 306088
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(cc2c(c1)c1c([nH]2)[C@]2([C@H]3N(CC1)C[C@@H](C2)C[C@@H]3[C@H](C)O)C(=O)OC)OC)OC
• Canonical SMILES: COc1cc2[nH]c3c(c2cc1OC)CCN1[C@@H]2[C@]3(C[C@H](C1)C[C@@H]2[C@@H](O)C)C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-12(26)15-7-13-10-23(22(27)30-4)20-14(5-6-25(11-13)21(15)23)16-8-18(28-2)19(29-3)9-17(16)24-20/h8-9,12-13,15,21,24,26H,5-7,10-11H2,1-4H3/t12-,13+,15+,21-,23+/m0/s1
• InChIKey: RCDVEJINCXVEQG-UNJQAPKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-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 (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-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: 19(S)-Hydroxyconopharyngine

登记号

• CAS号: 16790-93-5

理论计算性质

• Acid pKa: 15.200651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7063258
• LogD (pH = 7.4): 1.059953
• Log P: 1.7804106
• 摩尔折射率: 112.5126 cm^3
• 极化性: 45.148666 Å^3
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder