N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 529986
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cc3CCCCc3n(c1=O)C)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-22-16-9-5-3-7-13(16)10-15(20(22)25)19(24)21-18-14-8-4-2-6-12(14)11-17(18)23/h2,4,6,8,10,17-18,23H,3,5,7,9,11H2,1H3,(H,21,24)/t17-,18-/m1/s1
• InChIKey: CPNUEZHKNGDARX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.914778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3871071
• LogD (pH = 7.4): 1.3871062
• Log P: 1.3871074
• 摩尔折射率: 96.714 cm^3
• 极化性: 36.473564 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.78
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2