2-oxo-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 484255
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H22N4O4/c25-18(24-11-4-8-20(9-12-24)14-22-19(26)28-20)23-16-6-1-2-7-17(16)27-15-5-3-10-21-13-15/h1-3,5-7,10,13H,4,8-9,11-12,14H2,(H,22,26)(H,23,25)
• InChIKey: SZULWSSJCXWSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: 2-oxo-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4798183
• LogD (pH = 7.4): 1.525654
• Log P: 1.5262995
• 摩尔折射率: 102.4894 cm^3
• 极化性: 39.14861 Å^3
• 极化表面积: 92.79 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: 2.22
• LOG S: -3.88
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 3