(3S,4S)-4-cyclopropyl-1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 644178
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c22-15-9-21(18(26)19-15)12-5-3-11(4-6-12)16(23)20-7-13(10-1-2-10)14(8-20)17(24)25/h3-6,10,13-14H,1-2,7-9H2,(H,24,25)(H,19,22,26)/t13-,14+/m0/s1
• InChIKey: KIHWWWUOFRYDPO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(2,4-dioxo-1-imidazolidinyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.955029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4061316
• LogD (pH = 7.4): -3.0468001
• Log P: 0.14669059
• 摩尔折射率: 90.0381 cm^3
• 极化性: 34.284565 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.5
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4