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

• ChemBase编号: 860405
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-8-11(15(21)18-9(2)17-8)5-14(20)19-6-12(10-3-4-10)13(7-19)16(22)23/h10,12-13H,3-7H2,1-2H3,(H,22,23)(H,17,18,21)/t12-,13+/m0/s1
• InChIKey: XFEUJPRYJXTPPB-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.15017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0957303
• LogD (pH = 7.4): -3.80216
• Log P: -0.7294402
• 摩尔折射率: 82.8538 cm^3
• 极化性: 31.522503 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: 0.36
• LOG S: -1.84
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4