3-hydroxy-N-[4-methoxy-3-(methylcarbamoyl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 674497
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C18H25N3O5/c1-19-16(23)14-9-12(3-4-15(14)25-2)20-17(24)21-7-5-18(6-8-21)10-13(22)11-26-18/h3-4,9,13,22H,5-8,10-11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: CXJHKTJULLNQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[4-methoxy-3-(methylcarbamoyl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-[4-methoxy-3-(methylcarbamoyl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-{4-methoxy-3-[(methylamino)carbonyl]phenyl}-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.339431
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6155375
• LogD (pH = 7.4): -0.61553794
• Log P: -0.61553746
• 摩尔折射率: 97.0534 cm^3
• 极化性: 36.36898 Å^3
• 极化表面积: 100.13 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: 3
• Log P: -0.89
• LOG S: -2.4
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 3