7-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 450758
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)C(=O)N1CCn2c(C1)ncc2C(=O)N)(C)C)C
• InChI: InChI=1S/C17H22N4O4/c1-15(2)16(3)4-5-17(15,14(24)25-16)13(23)20-6-7-21-10(12(18)22)8-19-11(21)9-20/h8H,4-7,9H2,1-3H3,(H2,18,22)/t16-,17+/m1/s1
• InChIKey: ZZYPXMZSLATMOW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}-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): -0.39156747
• LogD (pH = 7.4): -0.36340407
• Log P: -0.3630307
• 摩尔折射率: 87.5419 cm^3
• 极化性: 33.827667 Å^3
• 极化表面积: 107.52 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.76
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 2