(1S,6R)-9-[2-(4-methanesulfonylphenyl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 604332
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N2O4S/c1-18-11-14-6-5-13(10-16(18)20)19(14)17(21)9-12-3-7-15(8-4-12)24(2,22)23/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QFZNWPKSNJUGKR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(4-methanesulfonylphenyl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(4-methanesulfonylphenyl)acetyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-{[4-(methylsulfonyl)phenyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19907573
• LogD (pH = 7.4): -0.19907561
• Log P: -0.19907561
• 摩尔折射率: 90.2968 cm^3
• 极化性: 35.725018 Å^3
• 极化表面积: 74.76 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: -0.56
• LOG S: -2.59
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3