N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 227087
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H25N3O2/c24-19-12-16(15-7-1-2-8-17(15)22-19)20(25)21-13-14-6-5-11-23-10-4-3-9-18(14)23/h1-2,7-8,12,14,18H,3-6,9-11,13H2,(H,21,25)(H,22,24)/t14-,18+/m0/s1
• InChIKey: JJMJOHPGKFUBRV-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-oxo-1H-quinoline-4-carboxamide

登记号

• PubChem SID: 164282997
• PubChem CID: 71754224

理论计算性质

• Acid pKa: 13.374862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.437741
• LogD (pH = 7.4): -0.14241448
• Log P: 1.9440598
• 摩尔折射率: 99.9798 cm^3
• 极化性: 37.677948 Å^3
• 极化表面积: 61.44 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