2-(1-cyclobutanecarbonylpiperidin-4-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 614690
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C12(C(=O)N(CCC2)C)CN(C2CCN(C(=O)C3CCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC2(C1)CCCN(C2=O)C)C1CCC1
• InChI: InChI=1S/C19H31N3O2/c1-20-10-3-8-19(18(20)24)9-13-22(14-19)16-6-11-21(12-7-16)17(23)15-4-2-5-15/h15-16H,2-14H2,1H3
• InChIKey: IWMCSSYSGKAOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclobutanecarbonylpiperidin-4-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-cyclobutanecarbonylpiperidin-4-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[1-(cyclobutylcarbonyl)-4-piperidinyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8534844
• LogD (pH = 7.4): -2.0863667
• Log P: 0.62014383
• 摩尔折射率: 94.3235 cm^3
• 极化性: 36.756065 Å^3
• 极化表面积: 43.86 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: 1.32
• LOG S: -2.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2