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

• ChemBase编号: 782512
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)c1)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N1CC[C@@H](C1)O
• InChI: InChI=1S/C22H24N4O4/c1-30-17-6-4-15(5-7-17)19-13-25-12-18(21(28)24-9-8-16(27)11-24)23-20(25)22(29)26(19)10-14-2-3-14/h4-7,12-14,16,27H,2-3,8-11H2,1H3/t16-/m0/s1
• InChIKey: ZHGBPUQUZSDBPH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-(4-methoxyphenyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-2-{[(3S)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(4-methoxyphenyl)imidazo[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): 0.8034822
• LogD (pH = 7.4): 0.8034822
• Log P: 0.80348223
• 摩尔折射率: 111.1141 cm^3
• 极化性: 41.73457 Å^3
• 极化表面积: 87.9 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: -0.1
• LOG S: -3.4
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5