(1S,5S,6R,7R)-3-cyclohexyl-6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 653321
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: [C@H]12C(=O)N(C[C@]32O[C@@H]([C@@H]1C(=O)N1Cc2n(cnc2)CC1)C=C3)C1CCCCC1
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@H]1C(=O)N(C3)C1CCCCC1)O2)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C21H26N4O3/c26-19(23-8-9-24-13-22-10-15(24)11-23)17-16-6-7-21(28-16)12-25(20(27)18(17)21)14-4-2-1-3-5-14/h6-7,10,13-14,16-18H,1-5,8-9,11-12H2/t16-,17+,18-,21-/m1/s1
• InChIKey: QUBSFBKBPSHZAK-BMQTXXJKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,6R,7R)-3-cyclohexyl-6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1S,5S,6R,7R)-3-cyclohexyl-6-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aS*,6R*,7R*,7aS*)-2-cyclohexyl-7-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.349861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2997598
• LogD (pH = 7.4): 0.14154977
• Log P: 0.1733644
• 摩尔折射率: 102.9539 cm^3
• 极化性: 39.552074 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2