(3S,4R)-4-(2-methoxyphenyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 693089
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n12c(nc(c1)CN1C[C@H]([C@H](c3c(OC)cccc3)C1)C(=O)O)ccc(c2)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-7-8-20-22-15(11-24(20)9-14)10-23-12-17(18(13-23)21(25)26)16-5-3-4-6-19(16)27-2/h3-9,11,17-18H,10,12-13H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: BRQNRZWZHAJYIV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1389875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31005526
• LogD (pH = 7.4): -0.3144778
• Log P: -0.29637486
• 摩尔折射率: 103.6548 cm^3
• 极化性: 39.514416 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: 2.57
• LOG S: -6.13
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5