2-{[(2-chlorophenyl)methyl]sulfanyl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 648703
• 分子式: C17H22ClNO2S
• 平均质量: 339.88008
• 单一同位素质量: 339.10597763
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H22ClNO2S/c18-15-5-2-1-4-14(15)12-22-13-16(20)19-9-7-17(8-10-19)6-3-11-21-17/h1-2,4-5H,3,6-13H2
• InChIKey: UTQDZMGZKWIDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-{[(2-chlorobenzyl)thio]acetyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5461307
• LogD (pH = 7.4): 2.5461307
• Log P: 2.5461307
• 摩尔折射率: 92.1122 cm^3
• 极化性: 35.96562 Å^3
• 极化表面积: 29.54 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: 3.43
• LOG S: -4.61
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4