(1R,7S)-N,N-dimethyl-3-[(5-methylpyrazin-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 504899
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1ncc(nc1)C)C=C3)C(=O)N(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cnc(cn1)C)O2)N(C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-6-19-11(7-18-10)8-21-9-17-5-4-12(24-17)13(14(17)16(21)23)15(22)20(2)3/h4-7,12-14H,8-9H2,1-3H3/t12-,13?,14?,17-/m0/s1
• InChIKey: JXHRJFFZWINBBO-VWLISTAJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N,N-dimethyl-3-[(5-methylpyrazin-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N,N-dimethyl-3-[(5-methylpyrazin-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N,N-dimethyl-2-[(5-methylpyrazin-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.349949
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7021062
• LogD (pH = 7.4): -1.7020913
• Log P: -1.7020911
• 摩尔折射率: 85.9352 cm^3
• 极化性: 33.134914 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: -0.84
• LOG S: -1.22
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3