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

• ChemBase编号: 355979
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)(CC1)Cn1cncc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)C1(CC1)Cn1ccnc1
• InChI: InChI=1S/C16H21N3O3/c20-14(21)13-8-19(7-12(13)11-1-2-11)15(22)16(3-4-16)9-18-6-5-17-10-18/h5-6,10-13H,1-4,7-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: LHDXSFVHSLGZHZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.158631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33608776
• LogD (pH = 7.4): -1.0349195
• Log P: -0.29838872
• 摩尔折射率: 79.0283 cm^3
• 极化性: 30.674784 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5