2-oxo-7-(pyrrolidin-1-yl)-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 672799
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(cc2c(c1)C(CC(=O)N2)[C@@H]1CC[C@H](N)CC1)N1CCCC1)C(=O)N
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1cc(C(=O)N)c(c2)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c21-13-5-3-12(4-6-13)14-10-19(25)23-17-11-18(24-7-1-2-8-24)16(20(22)26)9-15(14)17/h9,11-14H,1-8,10,21H2,(H2,22,26)(H,23,25)/t12-,13+,14?
• InChIKey: NTACGSOOYOIZKI-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-7-(pyrrolidin-1-yl)-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 2-oxo-7-(pyrrolidin-1-yl)-4-[(1s,4s)-4-aminocyclohexyl]-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: rac-4-(cis-4-aminocyclohexyl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.23094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7519563
• LogD (pH = 7.4): -1.4667562
• Log P: 1.276087
• 摩尔折射率: 104.2599 cm^3
• 极化性: 38.77761 Å^3
• 极化表面积: 101.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 101.45 Å^2