2-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 667075
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1ccc(OCc2sccc2)cc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C19H20N2O5S/c22-17(21-9-7-19(8-10-21)13-25-18(23)26-19)20-14-3-5-15(6-4-14)24-12-16-2-1-11-27-16/h1-6,11H,7-10,12-13H2,(H,20,22)
• InChIKey: XZVNRSFRRYHOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-oxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-oxo-N-[4-(2-thienylmethoxy)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.935166
• LogD (pH = 7.4): 2.935166
• Log P: 2.935166
• 摩尔折射率: 99.7768 cm^3
• 极化性: 38.245514 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.59
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4