N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methyl-1H-indole-5-carboxamide

• ChemBase编号: 226779
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(c2c(cc1)cc(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-22-12-9-15-13-16(7-8-18(15)22)20(24)21-14-17-5-4-11-23-10-3-2-6-19(17)23/h7-9,12-13,17,19H,2-6,10-11,14H2,1H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: ZSIYPRXNUQGSGS-PKOBYXMFSA-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-5-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-methylindole-5-carboxamide

登记号

• PubChem SID: 164282689
• PubChem CID: 71753931

理论计算性质

• Acid pKa: 14.984037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5567726
• LogD (pH = 7.4): 0.78235257
• Log P: 2.809097
• 摩尔折射率: 97.9988 cm^3
• 极化性: 38.640194 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