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

• ChemBase编号: 404742
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C12C(C(=O)N(Cc3nccnc3)C)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H22N4O4/c1-21(10-12-9-19-5-6-20-12)16(23)14-13-3-4-18(26-13)11-22(7-8-25-2)17(24)15(14)18/h3-6,9,13-15H,7-8,10-11H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: FYRQTFVXLYDTJF-HKLFFYFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.363516
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8804398
• LogD (pH = 7.4): -1.8804369
• Log P: -1.8804368
• 摩尔折射率: 92.3872 cm^3
• 极化性: 35.769028 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.21
• LOG S: -0.74
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6