N-(2H-1,3-benzodioxol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 530898
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O5/c1-13(23)20-11-15-4-5-19(27-15)6-8-22(9-7-19)18(24)21-14-2-3-16-17(10-14)26-12-25-16/h2-3,10,15H,4-9,11-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NBVKSSLWTVNGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4816475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32037833
• LogD (pH = 7.4): 0.32037804
• Log P: 0.3203784
• 摩尔折射率: 98.1279 cm^3
• 极化性: 37.745106 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3