6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 527475
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O3/c1-22-16(12-4-6-13(20)7-5-12)10-23-9-15(21-17(23)19(22)27)18(26)24-8-2-3-14(24)11-25/h4-7,9-10,14,25H,2-3,8,11H2,1H3/t14-/m0/s1
• InChIKey: PXVLVYQGJRTFBD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-fluorophenyl)-2-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 15.0938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8406408
• LogD (pH = 7.4): 0.8406408
• Log P: 0.8406408
• 摩尔折射率: 97.5699 cm^3
• 极化性: 35.974613 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.86
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 3