2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 593471
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(N2C[C@]([C@@H](C2)C)(C2CC2)O)c(C(=O)O)ccc(n1)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-13-11-22(12-20(13,25)15-7-8-15)18-16(19(23)24)9-10-17(21-18)14-5-3-2-4-6-14/h2-6,9-10,13,15,25H,7-8,11-12H2,1H3,(H,23,24)/t13-,20+/m1/s1
• InChIKey: JQROXYSFWVFZGR-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• 别名: 2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7171714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9242578
• LogD (pH = 7.4): 0.6124701
• Log P: 2.0855222
• 摩尔折射率: 95.7705 cm^3
• 极化性: 37.73892 Å^3
• 极化表面积: 73.66 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: 2.39
• LOG S: -3.71
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4