N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 546193
• 分子式: C17H21N3O6
• 平均质量: 363.36514
• 单一同位素质量: 363.14303541
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1cc3c(cc1OC)OCO3)CC2)C
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)N1CCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H21N3O6/c1-19-9-17(26-16(19)22)3-5-20(6-4-17)15(21)18-11-7-13-14(25-10-24-13)8-12(11)23-2/h7-8H,3-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: VDMMLDXOZPDDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.92

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.870856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4155602
• LogD (pH = 7.4): 0.4155464
• Log P: 0.41556036
• 摩尔折射率: 90.8877 cm^3
• 极化性: 34.816406 Å^3
• 极化表面积: 89.57 Å^2