N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide

• ChemBase编号: 227029
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCCc1[nH]2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3O/c28-24(25-16-18-7-6-14-27-13-5-4-10-23(18)27)17-11-12-22-20(15-17)19-8-2-1-3-9-21(19)26-22/h11-12,15,18,23,26H,1-10,13-14,16H2,(H,25,28)/t18-,23+/m0/s1
• InChIKey: KBACKDWBFWWHPL-FDDCHVKYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-2-carboxamide

登记号

• PubChem SID: 164282939
• PubChem CID: 71754170

理论计算性质

• Acid pKa: 14.975259
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.88055366
• LogD (pH = 7.4): 2.2198997
• Log P: 4.2463374
• 摩尔折射率: 115.2168 cm^3
• 极化性: 45.20599 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds