(1R,7S)-3-[2-(pyridin-4-yl)ethyl]-6-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 694384
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C12C(C(=O)N3Cc4n(ccc4)CC3)[C@H]3O[C@]1(CN(C2=O)CCc1ccncc1)C=C3
• Canonical SMILES: O=C1N(CCc2ccncc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C23H24N4O3/c28-21(26-13-12-25-10-1-2-17(25)14-26)19-18-3-7-23(30-18)15-27(22(29)20(19)23)11-6-16-4-8-24-9-5-16/h1-5,7-10,18-20H,6,11-15H2/t18-,19?,20?,23-/m0/s1
• InChIKey: AIXZWJINOSJLMM-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[2-(pyridin-4-yl)ethyl]-6-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[2-(pyridin-4-yl)ethyl]-6-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-2-(2-pyridin-4-ylethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.36881
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25161737
• LogD (pH = 7.4): 0.36617374
• Log P: 0.3679099
• 摩尔折射率: 110.9544 cm^3
• 极化性: 42.47794 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.04
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4