(3S,4R)-4-(2-methylphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 546728
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H22N2O2/c1-13-6-3-4-9-16(13)17-11-21(12-18(17)19(22)23)10-15-8-5-7-14(2)20-15/h3-9,17-18H,10-12H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: JDOBRNNJYRNDGU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5547192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.024916412
• LogD (pH = 7.4): -0.031538293
• Log P: -0.022371884
• 摩尔折射率: 89.7478 cm^3
• 极化性: 34.90808 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.49
• LOG S: -4.36
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4