5,6,7-trimethoxy-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 573381
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c12c(c(c(cc1NC(=O)CC2[C@@H]1CC[C@H](N)CC1)OC)OC)OC
• Canonical SMILES: COc1c2c(NC(=O)CC2[C@@H]2CC[C@@H](CC2)N)cc(c1OC)OC
• InChI: InChI=1S/C18H26N2O4/c1-22-14-9-13-16(18(24-3)17(14)23-2)12(8-15(21)20-13)10-4-6-11(19)7-5-10/h9-12H,4-8,19H2,1-3H3,(H,20,21)/t10-,11+,12?
• InChIKey: PBQPBNMOJJZCNT-FOSCPWQOSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 5,6,7-trimethoxy-4-[(1s,4s)-4-aminocyclohexyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.560187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5893528
• LogD (pH = 7.4): -1.3042889
• Log P: 1.4385917
• 摩尔折射率: 92.6015 cm^3
• 极化性: 35.73408 Å^3
• 极化表面积: 82.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.68
• 极化表面积: 82.81 Å^2
• 可自由旋转的化学键: 4