1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 573393
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: N1(C(=O)CN2CCC(CC2)C)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CC1CCN(CC1)CC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C17H31N3O/c1-15-3-8-19(9-4-15)13-16(21)20-11-6-17(7-12-20)5-10-18(2)14-17/h15H,3-14H2,1-2H3
• InChIKey: UGZAZIFZGSZLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(4-methylpiperidin-1-yl)ethanone
• 别名: 2-methyl-8-[(4-methylpiperidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.089588
• LogD (pH = 7.4): -1.9995292
• Log P: 0.8378224
• 摩尔折射率: 87.3145 cm^3
• 极化性: 34.11747 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.78
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2