(3S,4R)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 766530
• 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](c2c(C)cccc2)CN(C1)Cc1n(cnc1)CCOC)C(=O)O
• Canonical SMILES: COCCn1cncc1CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-14-5-3-4-6-16(14)17-11-21(12-18(17)19(23)24)10-15-9-20-13-22(15)7-8-25-2/h3-6,9,13,17-18H,7-8,10-12H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: BFXDXVNRNYHNNZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3997414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2068287
• LogD (pH = 7.4): -0.9842295
• Log P: -0.98694015
• 摩尔折射率: 96.6079 cm^3
• 极化性: 36.996456 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: 0.9
• LOG S: -4.54
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7