7-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 351336
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C([C@@]12CC[C@@H](C1)C(C2=C)(C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-11-17(2,3)12-4-5-18(11,8-12)16(24)21-6-7-22-13(15(19)23)9-20-14(22)10-21/h9,12H,1,4-8,10H2,2-3H3,(H2,19,23)/t12-,18-/m0/s1
• InChIKey: RFJJLDCMTVOIMP-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46516827
• LogD (pH = 7.4): 0.49333307
• Log P: 0.49370643
• 摩尔折射率: 90.2357 cm^3
• 极化性: 34.56302 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.52
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 2