2-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 591737
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C19H25N3O5/c23-17(22-9-7-19(8-10-22)13-20-18(24)27-19)21-14-3-5-15(6-4-14)26-12-16-2-1-11-25-16/h3-6,16H,1-2,7-13H2,(H,20,24)(H,21,23)
• InChIKey: VHUNTZVGTJOTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-oxo-N-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98723984
• LogD (pH = 7.4): 0.98723805
• Log P: 0.98723984
• 摩尔折射率: 98.4788 cm^3
• 极化性: 37.761833 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4