methyl 1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenylpyrrolidine-3-carboxylate

• ChemBase编号: 333252
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(C(=O)OC)(CC1)c1ccccc1
• Canonical SMILES: COC(=O)C1(CCN(C1)C(=O)c1cn2c(n1)CNCC2)c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-26-18(25)19(14-5-3-2-4-6-14)7-9-23(13-19)17(24)15-12-22-10-8-20-11-16(22)21-15/h2-6,12,20H,7-11,13H2,1H3
• InChIKey: RRLCLPXEFMRFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenylpyrrolidine-3-carboxylate
• IUPAC传统名: methyl 1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenylpyrrolidine-3-carboxylate
• 别名: methyl 3-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-3-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2671844
• LogD (pH = 7.4): 0.7815713
• Log P: 0.84244674
• 摩尔折射率: 96.0073 cm^3
• 极化性: 36.92356 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4