2-(dimethylamino)-2-(4-methylphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 661016
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCOCC2)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N2O2/c1-16-4-6-17(7-5-16)18(21(2)3)19(23)22-12-8-20(9-13-22)10-14-24-15-11-20/h4-7,18H,8-15H2,1-3H3
• InChIKey: TYKLPTSQDCBUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: N,N-dimethyl-1-(4-methylphenyl)-2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46223038
• LogD (pH = 7.4): 2.0638392
• Log P: 2.3733292
• 摩尔折射率: 97.8024 cm^3
• 极化性: 38.001087 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3