N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 226763
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-22-17-9-3-2-7-15(17)13-19(22)20(24)21-14-16-8-6-12-23-11-5-4-10-18(16)23/h2-3,7,9,13,16,18H,4-6,8,10-12,14H2,1H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: LGUQKRMIUZKWKL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164282673
• PubChem CID: 71753915

理论计算性质

• Acid pKa: 15.911582
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6499942
• LogD (pH = 7.4): 0.6530792
• Log P: 2.729098
• 摩尔折射率: 97.8763 cm^3
• 极化性: 38.647625 Å^3
• 极化表面积: 37.27 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