(1S,6R)-9-{2-[(2-methylphenyl)sulfanyl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 376271
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CSc1c(C)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C16H20N2O2S/c1-11-4-2-3-5-14(11)21-10-16(20)18-12-6-7-13(18)9-17-15(19)8-12/h2-5,12-13H,6-10H2,1H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: VUURDDVPXKLYMC-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3674555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4074794
• LogD (pH = 7.4): 1.4074794
• Log P: 1.4074794
• 摩尔折射率: 84.1212 cm^3
• 极化性: 32.674927 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3