2-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 821435
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O2/c1-23-16(12-4-6-13(20)7-5-12)11-25-10-15(22-17(25)19(23)27)18(26)24-8-2-3-14(21)9-24/h4-7,10-11,14H,2-3,8-9,21H2,1H3/t14-/m0/s1
• InChIKey: YVLOKDQVVVGLJZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-{[(3S)-3-aminopiperidin-1-yl]carbonyl}-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2456422
• LogD (pH = 7.4): -1.2440205
• Log P: 0.733759
• 摩尔折射率: 99.2274 cm^3
• 极化性: 36.839294 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.08
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 2