N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 226874
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-22-14-17(16-8-2-3-10-19(16)22)20(24)21-13-15-7-6-12-23-11-5-4-9-18(15)23/h2-3,8,10,14-15,18H,4-7,9,11-13H2,1H3,(H,21,24)/t15-,18+/m0/s1
• InChIKey: NMAOABNYFXQXKE-MAUKXSAKSA-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-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164282784
• PubChem CID: 71754022

理论计算性质

• Acid pKa: 15.178432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5532209
• LogD (pH = 7.4): 0.7949076
• Log P: 2.809097
• 摩尔折射率: 97.9988 cm^3
• 极化性: 38.64761 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