(3S,4S)-4-cyclopropyl-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 410918
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19N3O5/c19-12-3-5-17(15(23)16-12)6-4-13(20)18-7-10(9-1-2-9)11(8-18)14(21)22/h3,5,9-11H,1-2,4,6-8H2,(H,21,22)(H,16,19,23)/t10-,11+/m0/s1
• InChIKey: MBZJKPVFAKDKQK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1503825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2247012
• LogD (pH = 7.4): -3.9273825
• Log P: -0.8589252
• 摩尔折射率: 78.7115 cm^3
• 极化性: 30.247278 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.07
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 5