(3S,4S)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 577173
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1cncc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCn1ccnc1
• InChI: InChI=1S/C15H21N3O3/c19-14(2-1-6-17-7-5-16-10-17)18-8-12(11-3-4-11)13(9-18)15(20)21/h5,7,10-13H,1-4,6,8-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: VTASCNPNQOTHOK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)butanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.281217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6766766
• LogD (pH = 7.4): -1.3732972
• Log P: -0.73094296
• 摩尔折射率: 76.51 cm^3
• 极化性: 29.558651 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.87
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6