(3S,4S)-4-cyclopropyl-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 388564
• 分子式: C14H17N3O5
• 平均质量: 307.30188
• 单一同位素质量: 307.11682066
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H17N3O5/c1-16-4-10(11(18)15-14(16)22)12(19)17-5-8(7-2-3-7)9(6-17)13(20)21/h4,7-9H,2-3,5-6H2,1H3,(H,20,21)(H,15,18,22)/t8-,9+/m0/s1
• InChIKey: JAXYSSKZFDTPTB-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.066298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4327643
• LogD (pH = 7.4): -4.1177387
• Log P: -0.9866782
• 摩尔折射率: 74.0018 cm^3
• 极化性: 28.429152 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.36
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 3