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

• ChemBase编号: 349779
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCCn1cnnn1
• InChI: InChI=1S/C14H22N6O2/c1-18-7-3-5-14(13(18)22)6-9-19(10-14)12(21)4-2-8-20-11-15-16-17-20/h11H,2-10H2,1H3
• InChIKey: DFDGWICLMASGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-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): -1.051313
• LogD (pH = 7.4): -1.0513124
• Log P: -1.0513124
• 摩尔折射率: 93.3021 cm^3
• 极化性: 30.386316 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.33
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4