9-{3-[ethyl(methyl)amino]-2-methylpropanoyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 378233
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC=C)CC1)C(CN(CC)C)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)C(CN(CC)C)C)CCC1=O
• InChI: InChI=1S/C19H33N3O2/c1-5-11-22-15-19(8-7-17(22)23)9-12-21(13-10-19)18(24)16(3)14-20(4)6-2/h5,16H,1,6-15H2,2-4H3
• InChIKey: OWNLPUCYPDMTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[ethyl(methyl)amino]-2-methylpropanoyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{3-[ethyl(methyl)amino]-2-methylpropanoyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-{3-[ethyl(methyl)amino]-2-methylpropanoyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.35855
• LogD (pH = 7.4): -1.2008516
• Log P: 1.0611625
• 摩尔折射率: 98.0356 cm^3
• 极化性: 37.967125 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6