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

• ChemBase编号: 670793
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1c(nnn1CCC(=O)N1CC2(OC(=O)N(C2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N6O3/c1-21-11-17(26-16(21)25)8-10-22(12-17)14(24)7-9-23-19-15(18-20-23)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
• InChIKey: JFJLUECZESLSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-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): 1.0955441
• LogD (pH = 7.4): 1.0955442
• Log P: 1.0955442
• 摩尔折射率: 115.4369 cm^3
• 极化性: 35.78834 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: 0.73
• LOG S: -2.42
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4