(2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 694234
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)c2c(CC)cccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C16H22N2O3/c1-4-11-7-5-6-8-13(11)15(19)18-10-12(17(2)3)9-14(18)16(20)21/h5-8,12,14H,4,9-10H2,1-3H3,(H,20,21)/t12-,14+/m1/s1
• InChIKey: UKNPAMVIFDXCOZ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6694844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8487223
• LogD (pH = 7.4): -0.8552055
• Log P: -0.84544605
• 摩尔折射率: 80.9876 cm^3
• 极化性: 30.97577 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: -0.19
• LOG S: -2.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4