methyl (2S)-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 859290
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@H](C(=O)OC)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-15-8-6-13-25-17(14-24-12-7-9-16(24)21(27)28-2)18(22-19(15)25)20(26)23-10-4-3-5-11-23/h6,8,13,16H,3-5,7,9-12,14H2,1-2H3/t16-/m0/s1
• InChIKey: OZZNNMMKDSUWNC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[8-methyl-2-(1-piperidinylcarbonyl)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): 1.429385
• LogD (pH = 7.4): 1.8992779
• Log P: 1.9102087
• 摩尔折射率: 108.1796 cm^3
• 极化性: 40.83775 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4