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

• ChemBase编号: 391917
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)c1ncc(C(=O)O)cc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C14H18N2O3/c1-9-7-16(8-14(9,19)11-3-4-11)12-5-2-10(6-15-12)13(17)18/h2,5-6,9,11,19H,3-4,7-8H2,1H3,(H,17,18)/t9-,14+/m1/s1
• InChIKey: SWAHONDSVNOUNO-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9779738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15829071
• LogD (pH = 7.4): -1.1353469
• Log P: -0.10044632
• 摩尔折射率: 71.0063 cm^3
• 极化性: 26.826223 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.86
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3