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

• ChemBase编号: 723058
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C)C)C
• InChI: InChI=1S/C16H31N3O2/c1-14(2)12-18(4)8-5-9-19-13-16(21-15(19)20)6-10-17(3)11-7-16/h14H,5-13H2,1-4H3
• InChIKey: UIBJMQZHUPHSMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.219847
• LogD (pH = 7.4): -2.599756
• Log P: 1.1383122
• 摩尔折射率: 85.8833 cm^3
• 极化性: 33.694153 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.36
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6