N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 494941
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C17H20ClN5O3/c18-14-7-12(1-2-15(14)23-11-19-10-20-23)21-16(25)22-5-3-17(4-6-22)8-13(24)9-26-17/h1-2,7,10-11,13,24H,3-6,8-9H2,(H,21,25)
• InChIKey: XGSWHVHJNPSIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.923051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4710659
• LogD (pH = 7.4): 0.47115967
• Log P: 0.47116098
• 摩尔折射率: 98.9557 cm^3
• 极化性: 37.24633 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.38
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 2