3-methyl-2-oxo-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 406309
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1cc3c(C(=O)OC3)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C18H21N3O5/c1-20-11-18(26-17(20)24)5-2-7-21(8-6-18)16(23)19-13-3-4-14-12(9-13)10-25-15(14)22/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,23)
• InChIKey: JZOMLIXSKZYWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-oxo-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: 3-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: 3-methyl-2-oxo-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.582461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.022065
• LogD (pH = 7.4): 1.0220624
• Log P: 1.022065
• 摩尔折射率: 93.8821 cm^3
• 极化性: 35.306454 Å^3
• 极化表面积: 88.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.96
• 极化表面积: 88.18 Å^2