N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 226666
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)cc(n2C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26ClN3O/c1-23-17-8-7-16(21)11-15(17)12-19(23)20(25)22-13-14-5-4-10-24-9-3-2-6-18(14)24/h7-8,11-12,14,18H,2-6,9-10,13H2,1H3,(H,22,25)/t14-,18+/m0/s1
• InChIKey: CPPBIVWZZPNGIJ-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-chloro-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164282576
• PubChem CID: 71753824

理论计算性质

• Acid pKa: 15.906423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.045945965
• LogD (pH = 7.4): 1.2571377
• Log P: 3.3331428
• 摩尔折射率: 102.6811 cm^3
• 极化性: 40.481087 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