12-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 369406
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CC2(OC(=O)N(C2)C)CC1)cc3
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C19H19N3O4S/c1-21-9-19(26-18(21)25)5-7-22(10-19)17(24)11-2-3-14-13(8-11)12-4-6-20-16(23)15(12)27-14/h2-3,8H,4-7,9-10H2,1H3,(H,20,23)
• InChIKey: BMOOXRJGQMRXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.073956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95918286
• LogD (pH = 7.4): 0.95918286
• Log P: 0.959183
• 摩尔折射率: 99.7398 cm^3
• 极化性: 38.527897 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1