3-hydroxy-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 783410
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O4/c24-15-12-20(26-14-15)7-10-23(11-8-20)19(25)22-17-5-1-2-6-18(17)27-16-4-3-9-21-13-16/h1-6,9,13,15,24H,7-8,10-12,14H2,(H,22,25)
• InChIKey: ACTCDGZSVHMZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-[2-(pyridin-3-yloxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70395106
• LogD (pH = 7.4): 0.74978894
• Log P: 0.7504322
• 摩尔折射率: 100.699 cm^3
• 极化性: 38.54196 Å^3
• 极化表面积: 83.92 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: 1.28
• LOG S: -2.99
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 3