(3S,4R)-4-(2-methoxyphenyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 497533
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1c(ncc1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H25N3O4/c1-14-21-9-11-22(14)10-5-8-19(24)23-12-16(17(13-23)20(25)26)15-6-3-4-7-18(15)27-2/h3-4,6-7,9,11,16-17H,5,8,10,12-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: LSDLBSDFPZJKRX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1404476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32107693
• LogD (pH = 7.4): -0.6511517
• Log P: -0.3420358
• 摩尔折射率: 100.1615 cm^3
• 极化性: 38.612873 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7