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

• ChemBase编号: 384436
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC3(OC(=O)N(C3)C)CC2)cc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H18N6O3/c1-20-9-16(25-15(20)24)7-8-22(10-16)14(23)12-5-3-11(4-6-12)13-17-19-21(2)18-13/h3-6H,7-10H2,1-2H3
• InChIKey: DODSZBCTGIRNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-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): 0.9501696
• LogD (pH = 7.4): 0.95016974
• Log P: 0.95016974
• 摩尔折射率: 111.9091 cm^3
• 极化性: 33.673756 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.63
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 2