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

• ChemBase编号: 477875
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)CSc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CSc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c25-21(16-26-20-6-2-1-3-7-20)24-14-18-8-9-19(24)15-23(13-18)12-17-5-4-10-22-11-17/h1-7,10-11,18-19H,8-9,12-16H2/t18-,19+/m0/s1
• InChIKey: OKJYRJDOEJQLOL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.797743
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27601492
• LogD (pH = 7.4): 1.9394301
• Log P: 2.3325284
• 摩尔折射率: 106.9919 cm^3
• 极化性: 41.767937 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5