2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 503887
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: [C@]1([C@@H](CN(C1)Cc1c(C(=O)O)cccc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H23NO3/c1-12-9-18(11-17(12,21)14-6-4-7-14)10-13-5-2-3-8-15(13)16(19)20/h2-3,5,8,12,14,21H,4,6-7,9-11H2,1H3,(H,19,20)/t12-,17+/m1/s1
• InChIKey: JUVNEJROAMUQSM-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]methyl}benzoic acid

理论计算性质

JChem

• LogD (pH = 7.4): -0.27344874
• Log P: -0.27267256
• 摩尔折射率: 81.5648 cm^3
• 极化性: 31.75175 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1894317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27385616

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.39
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2