7-(cyclopropylmethyl)-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 404482
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cc(c(cc2C)OC)C)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H32N2O2/c1-16-12-20(26-3)17(2)11-19(16)14-23-10-8-22(15-23)7-4-9-24(21(22)25)13-18-5-6-18/h11-12,18H,4-10,13-15H2,1-3H3
• InChIKey: SZECLFIVSDUVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(4-methoxy-2,5-dimethylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08562306
• LogD (pH = 7.4): 1.1905824
• Log P: 3.5163004
• 摩尔折射率: 105.7012 cm^3
• 极化性: 40.86374 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4