N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-chloro-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 227973
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26ClN3O/c1-23-18-12-16(21)8-7-14(18)11-19(23)20(25)22-13-15-5-4-10-24-9-3-2-6-17(15)24/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,22,25)/t15-,17+/m0/s1
• InChIKey: QDNICQCLJISVMO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-chloro-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-chloro-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164283883
• PubChem CID: 71755092

理论计算性质

• Acid pKa: 15.908823
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.045914214
• LogD (pH = 7.4): 1.2572612
• Log P: 3.3331428
• 摩尔折射率: 102.6811 cm^3
• 极化性: 40.48305 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