7-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 606210
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n2c(nc1)CN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H21N5O2/c16-15(22)12-6-17-13-8-18(3-4-20(12)13)14(21)9-19-7-10-1-2-11(19)5-10/h6,10-11H,1-5,7-9H2,(H2,16,22)/t10-,11+/m1/s1
• InChIKey: FHGDNCPCULSURY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.885652
• LogD (pH = 7.4): -2.1032212
• Log P: -1.3879025
• 摩尔折射率: 81.0185 cm^3
• 极化性: 30.837574 Å^3
• 极化表面积: 84.46 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: -0.21
• LOG S: -2.54
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3