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

• ChemBase编号: 432610
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O3/c1-3-8-22-9-7-20-18(22)13-21-11-16(17(12-21)19(23)24)14-5-4-6-15(10-14)25-2/h4-7,9-10,16-17H,3,8,11-13H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: KHAJEZFNCDASBS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1319904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53088254
• LogD (pH = 7.4): -0.59949875
• Log P: -0.52765363
• 摩尔折射率: 95.7085 cm^3
• 极化性: 37.056885 Å^3
• 极化表面积: 67.59 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: 2.55
• LOG S: -5.95
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7