(1R,7S)-6-(2,3-dihydro-1H-isoindole-2-carbonyl)-3-[(5-methylpyrazin-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 634397
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: C12C(C(=O)N3Cc4c(C3)cccc4)[C@H]3O[C@]1(CN(C2=O)Cc1ncc(nc1)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ncc(nc1)C)O2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H22N4O3/c1-14-8-25-17(9-24-14)12-27-13-23-7-6-18(30-23)19(20(23)22(27)29)21(28)26-10-15-4-2-3-5-16(15)11-26/h2-9,18-20H,10-13H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: IKJSMEKKGADOIU-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(2,3-dihydro-1H-isoindole-2-carbonyl)-3-[(5-methylpyrazin-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(1,3-dihydroisoindole-2-carbonyl)-3-[(5-methylpyrazin-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.328802
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22640583
• LogD (pH = 7.4): -0.22639093
• Log P: -0.22639073
• 摩尔折射率: 109.1024 cm^3
• 极化性: 41.95614 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.17
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3