4-[(3R,4S)-3-(6-methyl-4-oxo-1,4-dihydropyridine-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]butanoic acid

• ChemBase编号: 358386
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCCC(=O)O)C(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1c[nH]c(cc1=O)C)CCCC(=O)O)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)14-9-21(6-4-5-17(23)24)10-15(14)20-18(25)13-8-19-12(3)7-16(13)22/h7-8,11,14-15H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,25)(H,23,24)/t14-,15+/m1/s1
• InChIKey: ZICYCTCJMHBFKA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-(6-methyl-4-oxo-1,4-dihydropyridine-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]butanoic acid
• IUPAC传统名: 4-[(3S,4R)-3-isopropyl-4-(6-methyl-4-oxo-1H-pyridine-3-amido)pyrrolidin-1-yl]butanoic acid
• 别名: 4-((3S*,4R*)-3-isopropyl-4-{[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]amino}-1-pyrrolidinyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 4.1705065
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0785577
• LogD (pH = 7.4): -2.0758846
• Log P: -2.0677545
• 摩尔折射率: 95.9194 cm^3
• 极化性: 36.43377 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.07
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 7