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

• ChemBase编号: 510732
• 分子式: C20H19FN2O5
• 平均质量: 386.3736632
• 单一同位素质量: 386.12779994
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1c(Oc2ccc(F)cc2)cccc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN2O5/c21-14-5-7-15(8-6-14)27-17-4-2-1-3-16(17)22-18(24)23-11-9-20(10-12-23)13-26-19(25)28-20/h1-8H,9-13H2,(H,22,24)
• InChIKey: YHYXYYJGJCEKMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.763958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0984716
• LogD (pH = 7.4): 3.098454
• Log P: 3.0984719
• 摩尔折射率: 98.2683 cm^3
• 极化性: 37.48308 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 2.9
• LOG S: -4.49
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3