2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 521113
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCCO2)c1cccc(c1)C)C
• InChI: InChI=1S/C19H28N2O2/c1-15-6-4-7-16(14-15)17(20(2)3)18(22)21-11-9-19(10-12-21)8-5-13-23-19/h4,6-7,14,17H,5,8-13H2,1-3H3
• InChIKey: QMJDXCMDSYSQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15671973
• LogD (pH = 7.4): 1.7494367
• Log P: 2.0491652
• 摩尔折射率: 92.9935 cm^3
• 极化性: 36.15779 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: 2.84
• LOG S: -3.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3