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

• ChemBase编号: 764052
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCCn1cnnn1
• InChI: InChI=1S/C17H26N6O2/c24-15(3-1-9-23-13-18-19-20-23)22-10-7-17(12-22)6-2-8-21(16(17)25)11-14-4-5-14/h13-14H,1-12H2
• InChIKey: SREIEUUFRNAQSX-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-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(1H-tetrazol-1-yl)butanoyl]-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): -0.2707368
• LogD (pH = 7.4): -0.27073523
• Log P: -0.2707352
• 摩尔折射率: 105.2441 cm^3
• 极化性: 35.16009 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6