7-(cyclohexylmethyl)-2-(3,5-dimethylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 716033
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: c1(C(=O)N2CC3(CN(CC4CCCCC4)CCC3)CC2)c(cc(o1)C)C
• Canonical SMILES: Cc1oc(c(c1)C)C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C22H34N2O2/c1-17-13-18(2)26-20(17)21(25)24-12-10-22(16-24)9-6-11-23(15-22)14-19-7-4-3-5-8-19/h13,19H,3-12,14-16H2,1-2H3
• InChIKey: DYBHXMDQBNNREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(3,5-dimethylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(3,5-dimethylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-(3,5-dimethyl-2-furoyl)-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): 0.2449095
• LogD (pH = 7.4): 1.139605
• Log P: 3.7065332
• 摩尔折射率: 106.0382 cm^3
• 极化性: 40.523388 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.2
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3