6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-(3-methylbut-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 577060
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C
• InChI: InChI=1S/C22H26N4O4/c1-13(2)5-8-26-19(17-9-14(3)30-15(17)4)12-25-11-18(23-20(25)22(26)29)21(28)24-7-6-16(27)10-24/h5,9,11-12,16,27H,6-8,10H2,1-4H3/t16-/m0/s1
• InChIKey: ZTFDYSQBAPUOQW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-(3-methylbut-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-(3-methylbut-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-{[(3S)-3-hydroxypyrrolidin-1-yl]carbonyl}-7-(3-methylbut-2-en-1-yl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.13

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.8268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0811905
• LogD (pH = 7.4): 1.0811905
• Log P: 1.0811905
• 摩尔折射率: 114.6399 cm^3
• 极化性: 41.949207 Å^3
• 极化表面积: 91.81 Å^2