N-(6-phenoxypyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 555614
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-19(23-12-13-25-20(15-23)10-4-5-11-20)22-16-8-9-18(21-14-16)26-17-6-2-1-3-7-17/h1-3,6-9,14H,4-5,10-13,15H2,(H,22,24)
• InChIKey: JTIGSSNEQHEFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-(6-phenoxypyridin-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.321716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2617912
• LogD (pH = 7.4): 3.2618
• Log P: 3.2618053
• 摩尔折射率: 99.1658 cm^3
• 极化性: 37.906277 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.66
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3