(3S,4R)-1-[(3-methylpyridin-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 377366
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cncc1)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1ccncc1C
• InChI: InChI=1S/C18H20N2O2/c1-13-9-19-8-7-15(13)10-20-11-16(17(12-20)18(21)22)14-5-3-2-4-6-14/h2-9,16-17H,10-12H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: LPEJONHESMOVLA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3200386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2525033
• LogD (pH = 7.4): -0.23825979
• Log P: -0.23778445
• 摩尔折射率: 85.6785 cm^3
• 极化性: 33.141727 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: 2.03
• LOG S: -3.87
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4