N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 820133
• 分子式: C19H24FNO3S
• 平均质量: 365.4621632
• 单一同位素质量: 365.14609285
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C19H24FNO3S/c20-16-7-2-1-6-14(16)13-25-11-5-10-21-18(23)15-12-17(22)24-19(15)8-3-4-9-19/h1-2,6-7,15H,3-5,8-13H2,(H,21,23)
• InChIKey: JVLOBHZQFPRHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 96.1312 cm^3
• 极化性: 37.535057 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.954814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9950407
• LogD (pH = 7.4): 2.9950407
• Log P: 2.9950407