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

• ChemBase编号: 409324
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C15H24N6O3/c22-10-9-19-6-2-4-15(14(19)24)5-8-20(11-15)13(23)3-1-7-21-12-16-17-18-21/h12,22H,1-11H2
• InChIKey: DJNQJQTXSAAXPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.741415
• LogD (pH = 7.4): -1.7414145
• Log P: -1.7414145
• 摩尔折射率: 99.5944 cm^3
• 极化性: 32.884914 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.02
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6