1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 728965
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CSc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CSc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c23-19(14-25-18-7-2-1-3-8-18)22-12-15-9-10-17(22)13-21(11-15)20(24)16-5-4-6-16/h1-3,7-8,15-17H,4-6,9-14H2/t15-,17+/m0/s1
• InChIKey: WDJNNTRGBTXZIE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(phenylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.797583
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2769856
• LogD (pH = 7.4): 2.2769868
• Log P: 2.2769868
• 摩尔折射率: 100.8076 cm^3
• 极化性: 39.38571 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4