12-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 822513
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1C[C@@H]2[C@H](C1)CCN2C)cc3
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C19H21N3O2S/c1-21-7-5-12-9-22(10-15(12)21)19(24)11-2-3-16-14(8-11)13-4-6-20-18(23)17(13)25-16/h2-3,8,12,15H,4-7,9-10H2,1H3,(H,20,23)/t12-,15+/m0/s1
• InChIKey: JQTUXKVRRCAIHM-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 12-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-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-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.074034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4535441
• LogD (pH = 7.4): 0.3075704
• Log P: 1.3665444
• 摩尔折射率: 98.6092 cm^3
• 极化性: 38.092728 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1