2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethan-1-one

• ChemBase编号: 831801
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1CCC2(OCC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCO2)c1cccc(c1)C)C
• InChI: InChI=1S/C18H26N2O2/c1-14-5-4-6-15(13-14)16(19(2)3)17(21)20-10-7-18(8-11-20)9-12-22-18/h4-6,13,16H,7-12H2,1-3H3
• InChIKey: VSKMLJXXMZHLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-{1-oxa-7-azaspiro[3.5]nonan-7-yl}ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36064294
• LogD (pH = 7.4): 1.232074
• Log P: 1.5318027
• 摩尔折射率: 88.3489 cm^3
• 极化性: 34.31481 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: 2.28
• LOG S: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3