7-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 668564
• 分子式: C17H22ClNO2S
• 平均质量: 339.88008
• 单一同位素质量: 339.10597763
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C17H22ClNO2S/c18-15-3-1-2-14(10-15)11-22-9-7-19-12-17(5-4-16(19)20)6-8-21-13-17/h1-3,10H,4-9,11-13H2
• InChIKey: YNHXGIUQWSRVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[(3-chlorobenzyl)thio]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7375405
• LogD (pH = 7.4): 2.7375405
• Log P: 2.7375405
• 摩尔折射率: 92.0121 cm^3
• 极化性: 35.959663 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.5
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5