2-[4-(methylsulfanyl)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 651044
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3OS/c1-27-21-8-5-17(6-9-21)11-22(26)25-15-19-4-7-20(25)16-24(14-19)13-18-3-2-10-23-12-18/h2-3,5-6,8-10,12,19-20H,4,7,11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: DSEBEPLSNIZOPQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[4-(methylthio)phenyl]acetyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39680558
• LogD (pH = 7.4): 2.152987
• Log P: 2.8036273
• 摩尔折射率: 112.0673 cm^3
• 极化性: 43.606457 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: 2.61
• LOG S: -2.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5