1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 473175
• 分子式: C20H36N2O
• 平均质量: 320.51264
• 单一同位素质量: 320.28276378
• SMILES: N1(C(=O)C(C)(C)C)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C20H36N2O/c1-19(2,3)18(23)22-13-11-20(16-22)10-7-12-21(15-20)14-17-8-5-4-6-9-17/h17H,4-16H2,1-3H3
• InChIKey: VJHQOCUXBVHGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one
• 别名: 7-(cyclohexylmethyl)-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.41104323
• LogD (pH = 7.4): 1.24713
• Log P: 3.8786657
• 摩尔折射率: 96.4883 cm^3
• 极化性: 38.12435 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.79
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3