7-(cyclobutylmethyl)-2-[2-(cyclohex-1-en-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 794715
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CC1=CCCCC1
• InChI: InChI=1S/C21H32N2O2/c24-19(14-17-6-2-1-3-7-17)23-13-11-21(16-23)10-5-12-22(20(21)25)15-18-8-4-9-18/h6,18H,1-5,7-16H2
• InChIKey: YHANXVIPXMBUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(cyclohex-1-en-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(cyclohex-1-en-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(1-cyclohexen-1-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.490641
• LogD (pH = 7.4): 2.490643
• Log P: 2.490643
• 摩尔折射率: 100.0425 cm^3
• 极化性: 38.666317 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4