N-{2-[(1R,7S)-4-oxo-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl}acetamide

• ChemBase编号: 384879
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCNC(=O)C)O2)N1CCSCC1
• InChI: InChI=1S/C17H23N3O4S/c1-11(21)18-4-5-20-10-17-3-2-12(24-17)13(14(17)16(20)23)15(22)19-6-8-25-9-7-19/h2-3,12-14H,4-10H2,1H3,(H,18,21)/t12-,13?,14?,17-/m0/s1
• InChIKey: UPMHQRHNPAHJME-VWLISTAJSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,7S)-4-oxo-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[(1R,7S)-4-oxo-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• 别名: N-{2-[(3aR*,6S*)-1-oxo-7-(thiomorpholin-4-ylcarbonyl)-1,6,7,7a-tetrahydro-3a,6-epoxyisoindol-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.362604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.82104
• LogD (pH = 7.4): -1.8210399
• Log P: -1.8210399
• 摩尔折射率: 94.3208 cm^3
• 极化性: 36.354813 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.65
• LOG S: -0.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4