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

• ChemBase编号: 453721
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1n(cnc1)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C17H25N3O2/c21-17(22)16-10-19(9-15(16)12-5-6-12)8-14-7-18-11-20(14)13-3-1-2-4-13/h7,11-13,15-16H,1-6,8-10H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: OMBVPZADVLHCQN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3055081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1764616
• LogD (pH = 7.4): -0.96563005
• Log P: -0.9679645
• 摩尔折射率: 84.1888 cm^3
• 极化性: 32.700233 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: 1.33
• LOG S: -4.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5