7-(2-oxo-1,3-oxazolidin-3-yl)-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 428328
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)OCC1)c1cc2NC(=O)CC(c2cc1)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1ccc(c2)N1CCOC1=O
• InChI: InChI=1S/C18H23N3O3/c19-12-3-1-11(2-4-12)15-10-17(22)20-16-9-13(5-6-14(15)16)21-7-8-24-18(21)23/h5-6,9,11-12,15H,1-4,7-8,10,19H2,(H,20,22)/t11-,12+,15?
• InChIKey: VUCWSVNKPJNBLP-ODOQXGPZSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-oxo-1,3-oxazolidin-3-yl)-4-[(1s,4s)-4-aminocyclohexyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.555315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5667964
• LogD (pH = 7.4): -1.2817323
• Log P: 1.4611481
• 摩尔折射率: 90.8454 cm^3
• 极化性: 34.86061 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.59
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2