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

• ChemBase编号: 314174
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C18H23N5O3/c24-16-9-18(26-11-16)4-6-22(7-5-18)17(25)21-15-3-1-2-14(8-15)10-23-13-19-12-20-23/h1-3,8,12-13,16,24H,4-7,9-11H2,(H,21,25)
• InChIKey: QDYOQIQZZIJPKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.299822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06659157
• LogD (pH = 7.4): -0.06637235
• Log P: -0.06636902
• 摩尔折射率: 109.3052 cm^3
• 极化性: 36.419125 Å^3
• 极化表面积: 92.51 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: -0.73
• LOG S: -2.49
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3