8-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 559776
• 分子式: C16H20ClFN2O3
• 平均质量: 342.7930032
• 单一同位素质量: 342.11464841
• SMILES: C1(=O)OC2(CCN(Cc3cc(c(c(c3)Cl)OC)F)CCC2)CN1
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H20ClFN2O3/c1-22-14-12(17)7-11(8-13(14)18)9-20-5-2-3-16(4-6-20)10-19-15(21)23-16/h7-8H,2-6,9-10H2,1H3,(H,19,21)
• InChIKey: NWTRMUPKSNJISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(3-chloro-5-fluoro-4-methoxybenzyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 11.564134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3907006
• LogD (pH = 7.4): 2.0444727
• Log P: 2.4226398
• 摩尔折射率: 85.0995 cm^3
• 极化性: 33.04501 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3