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

• ChemBase编号: 863917
• 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(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCOCC2)c1cccc(c1)C)C
• InChI: InChI=1S/C20H30N2O2/c1-16-5-4-6-17(15-16)18(21(2)3)19(23)22-11-7-20(8-12-22)9-13-24-14-10-20/h4-6,15,18H,7-14H2,1-3H3
• InChIKey: JJLOUBGTEDYSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: N,N-dimethyl-1-(3-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): 0.48088259
• LogD (pH = 7.4): 2.0736
• Log P: 2.3733292
• 摩尔折射率: 97.8024 cm^3
• 极化性: 38.001133 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