(3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 699664
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(cnc1)C1CCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H25N3O2/c24-20(25)19-13-22(12-18(19)15-6-2-1-3-7-15)11-17-10-21-14-23(17)16-8-4-5-9-16/h1-3,6-7,10,14,16,18-19H,4-5,8-9,11-13H2,(H,24,25)/t18-,19+/m0/s1
• InChIKey: IWBLMCZRGAUBRP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-cyclopentylimidazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3414507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32090938
• LogD (pH = 7.4): -0.10054011
• Log P: -0.10338161
• 摩尔折射率: 96.9364 cm^3
• 极化性: 37.48726 Å^3
• 极化表面积: 58.36 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: 2.13
• LOG S: -5.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5