(3S,4R)-4-(2-methylphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 762103
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCCCC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CN1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c1-14-7-3-4-8-15(14)16-11-21(12-17(16)19(23)24)18(22)13-20-9-5-2-6-10-20/h3-4,7-8,16-17H,2,5-6,9-13H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: SWFJLSDVIBCZQY-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.22055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7484945
• LogD (pH = 7.4): -0.8299928
• Log P: -0.7389958
• 摩尔折射率: 93.065 cm^3
• 极化性: 35.981274 Å^3
• 极化表面积: 60.85 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: 2.93
• LOG S: -4.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4