3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 582776
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCNCC1)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C1CCNCC1)C)C
• InChI: InChI=1S/C20H38N4O2/c1-17(2)15-22(3)11-4-12-24-16-20(26-19(24)25)7-13-23(14-8-20)18-5-9-21-10-6-18/h17-18,21H,4-16H2,1-3H3
• InChIKey: CLKQNIIYJRQZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-piperidin-4-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -8.075723
• LogD (pH = 7.4): -5.0101223
• Log P: 0.78207046
• 摩尔折射率: 106.0397 cm^3
• 极化性: 41.8591 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.04
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7