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

• ChemBase编号: 822470
• 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)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-14-6-3-4-7-16(14)17-12-21(13-18(17)19(23)24)9-5-10-22-11-8-20-15(22)2/h3-4,6-8,11,17-18H,5,9-10,12-13H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: FHBVKROUYFAJTB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.455997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5925664
• LogD (pH = 7.4): -0.7573993
• Log P: -0.6667489
• 摩尔折射率: 94.4694 cm^3
• 极化性: 36.22311 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: 2.2
• LOG S: -5.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6