(3S,4S)-4-cyclopropyl-1-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 687231
• 分子式: C14H19N3O6S
• 平均质量: 357.38216
• 单一同位素质量: 357.09945634
• SMILES: S(=O)(=O)(c1c(=O)n(c(=O)n(c1)C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)S(=O)(=O)c1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C14H19N3O6S/c1-15-7-11(12(18)16(2)14(15)21)24(22,23)17-5-9(8-3-4-8)10(6-17)13(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)/t9-,10+/m0/s1
• InChIKey: ORFMHJMKZDKQGN-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1,3-dimethyl-2,4-dioxopyrimidin-5-ylsulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.816343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5669432
• LogD (pH = 7.4): -4.1353316
• Log P: -0.8805309
• 摩尔折射率: 83.1464 cm^3
• 极化性: 32.59779 Å^3
• 极化表面积: 115.3 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: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.94
• 极化表面积: 118.68 Å^2
• 可自由旋转的化学键: 3