3-[(3R,4S)-4-(dimethylamino)-1-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 695969
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C21H27N3O4/c1-13-5-4-6-15-19(13)22-11-16(20(15)27)21(28)24-10-9-17(23(2)3)14(12-24)7-8-18(25)26/h4-6,11,14,17H,7-10,12H2,1-3H3,(H,22,27)(H,25,26)/t14-,17+/m1/s1
• InChIKey: MRGNLUZKCDVIRR-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(8-methyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.021453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.97601753
• LogD (pH = 7.4): -1.0550101
• Log P: -0.97078896
• 摩尔折射率: 108.4847 cm^3
• 极化性: 40.629795 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.88
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 5