2-butanoyl-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 339267
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C19H32N2O2/c1-2-7-17(22)21-13-11-19(15-21)10-6-12-20(18(19)23)14-16-8-4-3-5-9-16/h16H,2-15H2,1H3
• InChIKey: XKYVDCBCGHODLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanoyl-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-butanoyl-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-butyryl-7-(cyclohexylmethyl)-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): 2.628359
• LogD (pH = 7.4): 2.6283605
• Log P: 2.6283605
• 摩尔折射率: 91.8451 cm^3
• 极化性: 35.953888 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: 2.62
• LOG S: -3.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2