(3S,4R)-4-(2-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 592984
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-22-18(19-8-5-6-10-24(14)19)13-23-11-16(17(12-23)21(25)26)15-7-3-4-9-20(15)27-2/h3-10,16-17H,11-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: CAHIYMCWPVOOBQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2408013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1960511
• LogD (pH = 7.4): -0.8576856
• Log P: -0.8593092
• 摩尔折射率: 103.4546 cm^3
• 极化性: 40.184067 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.74
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5