(1S,6R)-9-[(4-methanesulfonylphenyl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 555954
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O3S/c1-17-11-14-6-5-13(9-16(17)19)18(14)10-12-3-7-15(8-4-12)22(2,20)21/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: APEJNUNYTHXQAR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(4-methanesulfonylphenyl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(4-methanesulfonylphenyl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[4-(methylsulfonyl)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9115096
• LogD (pH = 7.4): 0.35409406
• Log P: 0.46416336
• 摩尔折射率: 85.9163 cm^3
• 极化性: 34.164486 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.74
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3