N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 227208
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O2/c1-23-14-18(17-12-16(26-2)8-9-20(17)23)21(25)22-13-15-6-5-11-24-10-4-3-7-19(15)24/h8-9,12,14-15,19H,3-7,10-11,13H2,1-2H3,(H,22,25)/t15-,19+/m0/s1
• InChIKey: CTJQUTFLNWDAGU-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methoxy-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164283118
• PubChem CID: 71754340

理论计算性质

• Acid pKa: 15.342192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7141473
• LogD (pH = 7.4): 0.62573975
• Log P: 2.6514258
• 摩尔折射率: 104.462 cm^3
• 极化性: 41.143276 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 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