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

• ChemBase编号: 444395
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H30N2O2/c1-17-6-4-7-20(12-17)14-24-10-5-8-23(15-24)9-11-25(16-23)22(26)21-13-18(2)27-19(21)3/h4,6-7,12-13H,5,8-11,14-16H2,1-3H3
• InChIKey: BLEDDIGEEHWATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylfuran-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2,5-dimethylfuran-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(2,5-dimethyl-3-furoyl)-7-(3-methylbenzyl)-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): 0.40594247
• LogD (pH = 7.4): 2.0089362
• Log P: 3.5962832
• 摩尔折射率: 110.178 cm^3
• 极化性: 41.560257 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: 4.2
• LOG S: -5.15
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3