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

• ChemBase编号: 348054
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-3-9-22-10-8-20-18(22)13-21-11-16(17(12-21)19(23)24)15-7-5-4-6-14(15)2/h4-8,10,16-17H,3,9,11-13H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: NSLOSXQCQSJJPL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3183837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.078864045
• LogD (pH = 7.4): 0.05701831
• Log P: 0.084658094
• 摩尔折射率: 94.2865 cm^3
• 极化性: 36.297997 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6