(3S,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 777692
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(ccn1)C)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1nccn1C)C
• InChI: InChI=1S/C13H21N3O2/c1-9(2)10-6-16(7-11(10)13(17)18)8-12-14-4-5-15(12)3/h4-5,9-11H,6-8H2,1-3H3,(H,17,18)/t10-,11+/m0/s1
• InChIKey: QTBCOXZKQYOHFJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3468096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7186669
• LogD (pH = 7.4): -1.7366997
• Log P: -1.7133927
• 摩尔折射率: 69.0273 cm^3
• 极化性: 26.79706 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.25
• LOG S: -4.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4