6-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 371281
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C1(CN(Cc2nc(C(=O)O)ccc2)CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C17H18N2O3/c20-16(21)15-8-4-7-14(18-15)11-19-10-9-17(22,12-19)13-5-2-1-3-6-13/h1-8,22H,9-12H2,(H,20,21)
• InChIKey: FMXOYLOKUHXLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
• 别名: 6-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3076105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.988079
• LogD (pH = 7.4): -1.121083
• Log P: -0.9911097
• 摩尔折射率: 82.1669 cm^3
• 极化性: 31.974152 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.45
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4