(3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 795614
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1n(cnc1)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-6-2-5-9-18(15)19-12-23(13-20(19)21(25)26)11-17-10-22-14-24(17)16-7-3-4-8-16/h2,5-6,9-10,14,16,19-20H,3-4,7-8,11-13H2,1H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: JFENRIALJAWPCZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-cyclopentylimidazol-4-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4127076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17828418
• LogD (pH = 7.4): 0.40201718
• Log P: 0.39816135
• 摩尔折射率: 101.9776 cm^3
• 极化性: 39.251587 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: 2.59
• LOG S: -6.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5