7-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 496584
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc3nc([nH]c3cc1)CO)CC2)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H18N4O4/c1-19-8-16(24-15(19)23)4-5-20(9-16)14(22)10-2-3-11-12(6-10)18-13(7-21)17-11/h2-3,6,21H,4-5,7-9H2,1H3,(H,17,18)
• InChIKey: STFONFYTQBQJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 10.692352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58288246
• LogD (pH = 7.4): -0.571752
• Log P: -0.57141125
• 摩尔折射率: 84.3843 cm^3
• 极化性: 33.319378 Å^3
• 极化表面积: 98.76 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: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: -1.55
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 2