4-(4-chlorophenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 618088
• 分子式: C19H26ClNO2
• 平均质量: 335.86824
• 单一同位素质量: 335.16520676
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClNO2/c20-17-6-4-16(5-7-17)2-1-3-18(22)21-12-8-19(9-13-21)10-14-23-15-11-19/h4-7H,1-3,8-15H2
• InChIKey: ZMIANOOSZIIOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-[4-(4-chlorophenyl)butanoyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3595014
• LogD (pH = 7.4): 3.3595016
• Log P: 3.3595016
• 摩尔折射率: 93.703 cm^3
• 极化性: 36.57252 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: 3.53
• LOG S: -4.66
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4