9-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 429426
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1c2c3c([nH]c(=O)c3ccc2)cc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2
• InChI: InChI=1S/C19H19N3O4S/c1-21-12-6-5-11(19(21)24)9-22(10-12)27(25,26)16-8-7-15-17-13(16)3-2-4-14(17)18(23)20-15/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,20,23)/t11-,12+/m0/s1
• InChIKey: UIWDRFAQQKFUTN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 9-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 6-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.413026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8924136
• LogD (pH = 7.4): 0.89237416
• Log P: 0.8924142
• 摩尔折射率: 101.4797 cm^3
• 极化性: 39.902103 Å^3
• 极化表面积: 86.79 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: 1.77
• LOG S: -4.63
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1