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

• ChemBase编号: 637734
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1n(cnc1)CCOC)C(=O)O
• Canonical SMILES: COCCn1cncc1CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-25-8-7-22-13-20-9-14(22)10-21-11-16(17(12-21)19(23)24)15-5-3-4-6-18(15)26-2/h3-6,9,13,16-17H,7-8,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: HMQUSTVUWHWXIW-DLBZAZTESA-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-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1669044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8139348
• LogD (pH = 7.4): -1.578999
• Log P: -1.5754848
• 摩尔折射率: 98.0299 cm^3
• 极化性: 37.76586 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -4.19
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8