6-(4-fluorophenyl)-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: 456076
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)c1)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O3/c1-14(2)7-10-27-19(15-3-5-16(23)6-4-15)13-26-12-18(24-20(26)22(27)30)21(29)25-9-8-17(28)11-25/h3-7,12-13,17,28H,8-11H2,1-2H3/t17-/m0/s1
• InChIKey: UNJOBZZCBRTYFW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7-(3-methylbut-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-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

JChem

• Acid pKa: 14.8268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6845242
• LogD (pH = 7.4): 1.6845242
• Log P: 1.6845242
• 摩尔折射率: 112.0435 cm^3
• 极化性: 41.21502 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.07
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 4