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

• ChemBase编号: 471609
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1)CSc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-19(14-27-17-4-2-1-3-5-17)24-12-15-6-7-16(24)13-23(11-15)20(26)18-10-21-8-9-22-18/h1-5,8-10,15-16H,6-7,11-14H2/t15-,16+/m0/s1
• InChIKey: JNYBJIFXEAGPFM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.79758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8573016
• LogD (pH = 7.4): 0.8573019
• Log P: 0.8573019
• 摩尔折射率: 104.7921 cm^3
• 极化性: 40.352192 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.98
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4