(3S,4R)-1-(6-methylpyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 837757
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H18N2O3/c1-12-7-8-14(9-19-12)17(21)20-10-15(16(11-20)18(22)23)13-5-3-2-4-6-13/h2-9,15-16H,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: LYFQLNNTTPDIQZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-methylpyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-methylpyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-methylpyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17811537
• LogD (pH = 7.4): -1.7524151
• Log P: 0.63885534
• 摩尔折射率: 85.5579 cm^3
• 极化性: 32.621193 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.7382212

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.5
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3