(3S,4R)-1-(1-methylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 723178
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)C)c1ccccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-18-9-7-14(8-10-18)19-11-15(16(12-19)17(20)21)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: FGMBNMDZVICADE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7095644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.92037
• LogD (pH = 7.4): -1.436102
• Log P: -1.2450068
• 摩尔折射率: 83.6327 cm^3
• 极化性: 32.690327 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.15
• LOG S: -5.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3