2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-(4-methoxyphenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 694075
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N1C[C@@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C19H20N4O4/c1-21-16(12-3-5-14(27-2)6-4-12)11-23-10-15(20-17(23)19(21)26)18(25)22-8-7-13(24)9-22/h3-6,10-11,13,24H,7-9H2,1-2H3/t13-/m1/s1
• InChIKey: VTXXFFOGEGVIER-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-(4-methoxyphenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-6-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.8268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022904916
• LogD (pH = 7.4): 0.022904918
• Log P: 0.022904934
• 摩尔折射率: 99.1721 cm^3
• 极化性: 36.95335 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.34
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 3