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

• ChemBase编号: 513771
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)Cc1c(C(=O)O)cccc1)C)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H21NO3/c1-11-8-17(10-16(11,20)13-6-7-13)9-12-4-2-3-5-14(12)15(18)19/h2-5,11,13,20H,6-10H2,1H3,(H,18,19)/t11-,16+/m1/s1
• InChIKey: DKSVVUZMSVAOKD-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1739104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7183376
• LogD (pH = 7.4): -0.71816045
• Log P: -0.7172193
• 摩尔折射率: 76.9638 cm^3
• 极化性: 29.911972 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.81
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4