7-(cyclopropylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 692238
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2ccc(Cn3nnnc3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(cc1)Cn1cnnn1)CC1CC1
• InChI: InChI=1S/C21H26N6O2/c28-19(18-6-4-17(5-7-18)13-27-15-22-23-24-27)26-11-9-21(14-26)8-1-10-25(20(21)29)12-16-2-3-16/h4-7,15-16H,1-3,8-14H2
• InChIKey: MTFDIPRIKJIKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.107662
• LogD (pH = 7.4): 1.1076635
• Log P: 1.1076635
• 摩尔折射率: 121.5739 cm^3
• 极化性: 40.73849 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.54
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5