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

• ChemBase编号: 783676
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: [C@H]12[C@H]([C@H]3O[C@]1(CN(C2=O)C)C=C3)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)CCSc1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c1-3-22(11-12-26-14-7-5-4-6-8-14)18(23)16-15-9-10-20(25-15)13-21(2)19(24)17(16)20/h4-10,15-17H,3,11-13H2,1-2H3/t15-,16-,17+,20-/m0/s1
• InChIKey: LZZVSJZFAVUXIA-LJCCNALRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-ethyl-3-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-ethyl-3-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-N-ethyl-3-methyl-4-oxo-N-[2-(phenylthio)ethyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.402166
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.322999
• LogD (pH = 7.4): 1.3229991
• Log P: 1.3229991
• 摩尔折射率: 103.3668 cm^3
• 极化性: 39.842434 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6