methyl (2S)-1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 512444
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](C(=O)OC)CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O3/c1-25(15-17-9-4-3-5-10-17)22(28)21-19(27-14-7-6-12-20(27)24-21)16-26-13-8-11-18(26)23(29)30-2/h3-7,9-10,12,14,18H,8,11,13,15-16H2,1-2H3/t18-/m0/s1
• InChIKey: NXLWBAQHHQTQFI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({2-[benzyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(2-{[benzyl(methyl)amino]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7752177
• LogD (pH = 7.4): 2.2593963
• Log P: 2.2708943
• 摩尔折射率: 115.609 cm^3
• 极化性: 43.85518 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6