(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 325274
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H17N3O4/c1-7-15-4-9(12(18)16-7)13(19)17-5-10(8-2-3-8)11(6-17)14(20)21/h4,8,10-11H,2-3,5-6H2,1H3,(H,20,21)(H,15,16,18)/t10-,11+/m0/s1
• InChIKey: XPGZHTNTOHQGHY-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9756856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3971524
• LogD (pH = 7.4): -4.046324
• Log P: -0.86414725
• 摩尔折射率: 72.4855 cm^3
• 极化性: 27.872377 Å^3
• 极化表面积: 99.07 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: -1.21
• LOG S: -1.6
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3