N-{7-methoxy-2-oxo-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-6-yl}-3-methylbutanamide

• ChemBase编号: 606033
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c12c(C(CC(=O)N1)[C@@H]1CC[C@H](N)CC1)cc(NC(=O)CC(C)C)c(c2)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NC(=O)CC(C)C)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C21H31N3O3/c1-12(2)8-20(25)24-18-9-16-15(13-4-6-14(22)7-5-13)10-21(26)23-17(16)11-19(18)27-3/h9,11-15H,4-8,10,22H2,1-3H3,(H,23,26)(H,24,25)/t13-,14+,15?
• InChIKey: XFXUGZAMERIAQH-YIONKMFJSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-methoxy-2-oxo-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-6-yl}-3-methylbutanamide
• IUPAC传统名: N-{7-methoxy-2-oxo-4-[(1s,4s)-4-aminocyclohexyl]-3,4-dihydro-1H-quinolin-6-yl}-3-methylbutanamide
• 别名: N-[rac-4-(cis-4-aminocyclohexyl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.494256
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6041739
• LogD (pH = 7.4): -0.31901184
• Log P: 2.4237683
• 摩尔折射率: 108.3146 cm^3
• 极化性: 41.08856 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5