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

• ChemBase编号: 714512
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: n1(c(cn2c(nc(c2)C(=O)N2CCCC2)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H23FN4O3/c1-30-15-6-7-16(17(23)10-15)19-13-26-12-18(21(28)25-8-2-3-9-25)24-20(26)22(29)27(19)11-14-4-5-14/h6-7,10,12-14H,2-5,8-9,11H2,1H3
• InChIKey: YYFOPOHGNGCISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0938818
• LogD (pH = 7.4): 2.0938818
• Log P: 2.0938818
• 摩尔折射率: 110.0126 cm^3
• 极化性: 40.8034 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.53
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5