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

• ChemBase编号: 432291
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@@H]1[C@H](CN(C1)CCCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)14-10-21(9-5-7-16(22)23)11-15(14)19-17(24)13-6-4-8-20(3)18(13)25/h4,6,8,12,14-15H,5,7,9-11H2,1-3H3,(H,19,24)(H,22,23)/t14-,15+/m1/s1
• InChIKey: LVWPYKCTIYOBTL-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1705194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3198586
• LogD (pH = 7.4): -2.3063765
• Log P: -2.3050196
• 摩尔折射率: 95.4259 cm^3
• 极化性: 36.43377 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.19
• LOG S: -3.22
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7