3-methyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 740780
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: C1(=O)N(CC2(O1)CCN(CCCn1nnnc1C)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C14H24N6O2/c1-12-15-16-17-20(12)9-4-8-19-7-3-5-14(6-10-19)11-18(2)13(21)22-14/h3-11H2,1-2H3
• InChIKey: JWQLATOAIYOQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6524498
• LogD (pH = 7.4): -2.2737455
• Log P: -0.30302125
• 摩尔折射率: 94.7709 cm^3
• 极化性: 31.214153 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: 0.1
• LOG S: -1.84
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4