3-methyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 319950
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H18N6O3/c1-21-10-16(25-15(21)24)6-8-22(9-7-16)14(23)12-5-3-2-4-11(12)13-17-19-20-18-13/h2-5H,6-10H2,1H3,(H,17,18,19,20)
• InChIKey: NHGBNJYADZNNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[2-(1H-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 4.1332955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0123802
• LogD (pH = 7.4): -1.4254376
• Log P: 0.1770337
• 摩尔折射率: 101.5585 cm^3
• 极化性: 33.759087 Å^3
• 极化表面积: 104.31 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: 1
• Log P: -0.45
• LOG S: -2.62
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 2