12-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 349066
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C)cc3
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C20H21N3O3S/c1-22-13-4-2-12(19(22)25)9-23(10-13)20(26)11-3-5-16-15(8-11)14-6-7-21-18(24)17(14)27-16/h3,5,8,12-13H,2,4,6-7,9-10H2,1H3,(H,21,24)/t12-,13+/m0/s1
• InChIKey: RWQOZMCRYFORGI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 12-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-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-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.074004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1515769
• LogD (pH = 7.4): 1.151577
• Log P: 1.1515771
• 摩尔折射率: 102.8834 cm^3
• 极化性: 39.63986 Å^3
• 极化表面积: 69.72 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: 0.81
• LOG S: -2.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1