3-methyl-7-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 825063
• 分子式: C12H20N6O2
• 平均质量: 280.3262
• 单一同位素质量: 280.16477391
• SMILES: C1(=O)N(CC2(O1)CN(CC2)CCCn1nnnc1C)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)CCCn1nnnc1C
• InChI: InChI=1S/C12H20N6O2/c1-10-13-14-15-18(10)6-3-5-17-7-4-12(9-17)8-16(2)11(19)20-12/h3-9H2,1-2H3
• InChIKey: RSKZHDKQFIIERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-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): -3.9156618
• LogD (pH = 7.4): -2.214612
• Log P: -0.8803437
• 摩尔折射率: 85.2609 cm^3
• 极化性: 27.558962 Å^3
• 极化表面积: 76.38 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: -0.55
• LOG S: -1.08
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4