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

• ChemBase编号: 346933
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c2c3c([nH]c(=O)c3ccc2)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2
• InChI: InChI=1S/C19H21N3O3S/c1-21-9-12-5-6-13(11-21)22(10-12)26(24,25)17-8-7-16-18-14(17)3-2-4-15(18)19(23)20-16/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,20,23)/t12-,13+/m0/s1
• InChIKey: QXGJQJVYIWHRQS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-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)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-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*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]sulfonyl}benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.412103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60915846
• LogD (pH = 7.4): 1.0899998
• Log P: 1.5519502
• 摩尔折射率: 101.8065 cm^3
• 极化性: 40.19989 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.32
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1