2-{[(3R,4S)-3-cyclobutaneamido-4-propylpyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 662568
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-2-6-16-12-22(11-15-7-3-4-10-17(15)20(24)25)13-18(16)21-19(23)14-8-5-9-14/h3-4,7,10,14,16,18H,2,5-6,8-9,11-13H2,1H3,(H,21,23)(H,24,25)/t16-,18-/m0/s1
• InChIKey: KRVBWQHRFUWYTC-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-cyclobutaneamido-4-propylpyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3R,4S)-3-cyclobutaneamido-4-propylpyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-({(3R*,4S*)-3-[(cyclobutylcarbonyl)amino]-4-propyl-1-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2364604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40440083
• LogD (pH = 7.4): 0.39261952
• Log P: 0.40535444
• 摩尔折射率: 97.4357 cm^3
• 极化性: 37.866413 Å^3
• 极化表面积: 69.64 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: 2.8
• LOG S: -4.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7