(1R,4S)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 862888
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)C(=O)N1CCn2c(C1)cnc2)(C)C)C
• InChI: InChI=1S/C16H21N3O3/c1-14(2)15(3)4-5-16(14,13(21)22-15)12(20)18-6-7-19-10-17-8-11(19)9-18/h8,10H,4-7,9H2,1-3H3/t15-,16+/m1/s1
• InChIKey: OMYATSNEKRKJHQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1R,4S)-4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R,4S)-4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24003911
• LogD (pH = 7.4): 0.68134815
• Log P: 0.71316254
• 摩尔折射率: 79.1365 cm^3
• 极化性: 30.91558 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.5
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1