methyl (1S,15R,17S,18S)-17-ethyl-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: 306087
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(c(cc2c(c1)c1c([nH]2)[C@]2([C@H]3N(CC1)C[C@@H](C2)C[C@@H]3CC)C(=O)OC)OC)OC
• Canonical SMILES: COc1cc2[nH]c3c(c2cc1OC)CCN1[C@@H]2[C@]3(C[C@@H](C[C@@H]2CC)C1)C(=O)OC
• InChI: InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13-,14+,21+,23-/m1/s1
• InChIKey: DUFLXLVGASPEMV-KDWZXYONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,15R,17S,18S)-17-ethyl-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-ethyl-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: Conopharyngine

登记号

• CAS号: 76-98-2

理论计算性质

• Acid pKa: 16.614319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38991997
• LogD (pH = 7.4): 2.1519892
• Log P: 3.2035263
• 摩尔折射率: 110.8649 cm^3
• 极化性: 44.52654 Å^3
• 极化表面积: 63.79 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