(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 848284
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-5-23-14(3)10-17(15(23)4)20(24)22-11-18(19(12-22)21(25)26)16-9-7-6-8-13(16)2/h6-10,18-19H,5,11-12H2,1-4H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: NLGVDYQWLJRBIQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 102.868 cm^3
• 极化性: 38.352554 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.4231005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0170667
• LogD (pH = 7.4): 0.25728804
• Log P: 3.1273766

Provided by Chembridge

• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.2