7-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 524298
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1nc3c([nH]1)cccc3)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4O3/c1-20-10-17(24-16(20)23)8-9-21(11-17)15(22)7-6-14-18-12-4-2-3-5-13(12)19-14/h2-5H,6-11H2,1H3,(H,18,19)
• InChIKey: DNCVOWPTKJYTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3-(1H-benzimidazol-2-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1794219
• LogD (pH = 7.4): 0.40911508
• Log P: 0.41311663
• 摩尔折射率: 86.3192 cm^3
• 极化性: 34.71895 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3