(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 852190
• 分子式: C18H17N3O6
• 平均质量: 371.34408
• 单一同位素质量: 371.11173528
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O6/c1-9-19-5-11(16(22)20-9)17(23)21-6-12(13(7-21)18(24)25)10-2-3-14-15(4-10)27-8-26-14/h2-5,12-13H,6-8H2,1H3,(H,24,25)(H,19,20,22)/t12-,13+/m0/s1
• InChIKey: VJBSHNCMJFSNER-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6211996
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2500434
• LogD (pH = 7.4): -3.7198143
• Log P: -0.37497163
• 摩尔折射率: 91.0 cm^3
• 极化性: 35.163155 Å^3
• 极化表面积: 117.53 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: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.95
• 极化表面积: 121.82 Å^2
• 可自由旋转的化学键: 3