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

• ChemBase编号: 487119
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCCC1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C18H24N2O3/c1-13-6-2-3-7-14(13)15-10-20(11-16(15)18(22)23)17(21)12-19-8-4-5-9-19/h2-3,6-7,15-16H,4-5,8-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: PCKOQKJYWFHIRB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2790112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2016329
• LogD (pH = 7.4): -1.2583001
• Log P: -1.1896138
• 摩尔折射率: 88.464 cm^3
• 极化性: 34.142227 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: 2.36
• LOG S: -3.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4