(3S,4S)-1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 503353
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C18H26N2O4/c1-5-6-12-9-20(10-14(12)18(23)24)17(22)13-7-8-15(11(2)3)19(4)16(13)21/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,23,24)/t12-,14-/m1/s1
• InChIKey: RWUGMDRGGNJJNR-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.273971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34736508
• LogD (pH = 7.4): -1.3854772
• Log P: 1.5963181
• 摩尔折射率: 92.7471 cm^3
• 极化性: 34.904343 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.92
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 5