(3S,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 784118
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C12H17N3O2/c16-12(17)10-6-15(5-9(10)8-1-2-8)7-11-13-3-4-14-11/h3-4,8-10H,1-2,5-7H2,(H,13,14)(H,16,17)/t9-,10+/m0/s1
• InChIKey: SKOAADVNJTYIBA-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2397468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3603601
• LogD (pH = 7.4): -2.3954809
• Log P: -2.3554077
• 摩尔折射率: 62.3284 cm^3
• 极化性: 24.321587 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -3.41
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4