(1S,5R)-3-[2-(benzenesulfonyl)ethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 789355
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCS(=O)(=O)c1ccccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H22N2O3S/c1-17-14-8-7-13(16(17)19)11-18(12-14)9-10-22(20,21)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3/t13-,14+/m0/s1
• InChIKey: HJJDILDYROHDKX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(benzenesulfonyl)ethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(benzenesulfonyl)ethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[2-(phenylsulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 19.208366
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5561622
• LogD (pH = 7.4): 0.6489949
• Log P: 0.74205786
• 摩尔折射率: 85.1288 cm^3
• 极化性: 34.16911 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4