(3S,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 681081
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1nc([nH]c1)CC1CCCC1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-5-14-10-21(12-16(14)18(22)23)11-15-9-19-17(20-15)8-13-6-3-4-7-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,19,20)(H,22,23)/t14-,16-/m1/s1
• InChIKey: UOZRQBUUHOZDHO-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3956482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16541424
• LogD (pH = 7.4): 0.18337038
• Log P: 0.19427805
• 摩尔折射率: 89.9508 cm^3
• 极化性: 35.266647 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -5.65
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7