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

• ChemBase编号: 670181
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C)C)C
• InChI: InChI=1S/C15H29N3O2/c1-13(2)11-17(4)9-10-18-12-15(20-14(18)19)5-7-16(3)8-6-15/h13H,5-12H2,1-4H3
• InChIKey: XUXGQBLSFBYPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-methyl-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[isobutyl(methyl)amino]ethyl}-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): -5.120567
• LogD (pH = 7.4): -1.9086357
• Log P: 1.0783526
• 摩尔折射率: 81.0179 cm^3
• 极化性: 31.853346 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5