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

• ChemBase编号: 752690
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H24N2OS/c1-18-10-14-3-6-15(12-18)19(11-14)17(20)9-13-4-7-16(21-2)8-5-13/h4-5,7-8,14-15H,3,6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LFHZOFRWEPZIFG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.61130625
• LogD (pH = 7.4): 1.1325057
• Log P: 2.2968266
• 摩尔折射率: 89.6116 cm^3
• 极化性: 34.90863 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.62
• LOG S: -3.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3