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

• ChemBase编号: 592214
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2c(=O)[nH]c(nc2)C)C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c1-8-16-5-10(14(20)17-8)4-13(19)18-6-11(9-2-3-9)12(7-18)15(21)22/h5,9,11-12H,2-4,6-7H2,1H3,(H,21,22)(H,16,17,20)/t11-,12+/m0/s1
• InChIKey: JDMRRASMLOONIO-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0856843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.359593
• LogD (pH = 7.4): -4.0453477
• Log P: -0.9315129
• 摩尔折射率: 77.0347 cm^3
• 极化性: 29.696356 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: -0.23
• LOG S: -2.54
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4