3-methyl-7-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 836655
• 分子式: C12H18N6O3
• 平均质量: 294.30972
• 单一同位素质量: 294.14403847
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCCn1nnnc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCCn1cnnn1
• InChI: InChI=1S/C12H18N6O3/c1-16-7-12(21-11(16)20)4-6-17(8-12)10(19)3-2-5-18-9-13-14-15-18/h9H,2-8H2,1H3
• InChIKey: VEGLJEYNAQHKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[4-(1H-tetrazol-1-yl)butanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4379462
• LogD (pH = 7.4): -1.4379458
• Log P: -1.4379458
• 摩尔折射率: 85.0903 cm^3
• 极化性: 27.488914 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -1.04
• LOG S: -1.77
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4