(3S,4R)-1-[3-(dimethylamino)benzoyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 413839
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C21H24N2O3/c1-14-7-4-5-10-17(14)18-12-23(13-19(18)21(25)26)20(24)15-8-6-9-16(11-15)22(2)3/h4-11,18-19H,12-13H2,1-3H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: FYICSPJZJOCNJN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4195347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8147818
• LogD (pH = 7.4): 0.12629697
• Log P: 2.6671507
• 摩尔折射率: 102.5931 cm^3
• 极化性: 38.329506 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4