(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 397373
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-11-6-4-5-7-14(11)16-9-23(10-17(16)20(26)27)18(24)8-15-12(2)21-13(3)22-19(15)25/h4-7,16-17H,8-10H2,1-3H3,(H,26,27)(H,21,22,25)/t16-,17+/m0/s1
• InChIKey: AUVDTJYFWIMHTL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2594776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61286193
• LogD (pH = 7.4): -2.348112
• Log P: 0.64992326
• 摩尔折射率: 100.6426 cm^3
• 极化性: 38.025864 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4