(3S,4R)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 557472
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(CC1)C)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H26N2O2/c1-13-5-3-4-6-15(13)16-11-20(12-17(16)18(21)22)14-7-9-19(2)10-8-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: IVTNLARKWPUDBV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7747164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4208405
• LogD (pH = 7.4): -0.9277874
• Log P: -0.73082256
• 摩尔折射率: 88.6739 cm^3
• 极化性: 34.45551 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: 2.61
• LOG S: -5.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3