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

• ChemBase编号: 511634
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C([C@@]12CC[C@@H](C1)C(C2=C)(C)C)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H23N3O/c1-12-16(2,3)13-4-5-17(12,8-13)15(21)19-6-7-20-11-18-9-14(20)10-19/h9,11,13H,1,4-8,10H2,2-3H3/t13-,17-/m0/s1
• InChIKey: GVKBNGGNOXLHLI-GUYCJALGSA-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[1,5-a]pyrazine
• IUPAC传统名: 7-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0967749
• LogD (pH = 7.4): 1.5380852
• Log P: 1.5698997
• 摩尔折射率: 81.8303 cm^3
• 极化性: 31.699669 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1