2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase编号: 699816
• 分子式: C18H24ClNO3S
• 平均质量: 369.90606
• 单一同位素质量: 369.11654231
• SMILES: C12(OCCC(NC(=O)CSCc3c(Cl)cccc3)C1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CSCc1ccccc1Cl
• InChI: InChI=1S/C18H24ClNO3S/c19-16-4-2-1-3-14(16)12-24-13-17(21)20-15-5-8-23-18(11-15)6-9-22-10-7-18/h1-4,15H,5-13H2,(H,20,21)
• InChIKey: GPHQVTDQUVGAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.7685795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8778431
• LogD (pH = 7.4): 1.8778431
• Log P: 1.8778431
• 摩尔折射率: 98.15 cm^3
• 极化性: 38.51443 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 2.54
• LOG S: -4.8
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5