N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 711748
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc(n2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1cccc(c1)n1cncn1
• InChI: InChI=1S/C18H23N5O2/c24-17(22-8-2-5-18(12-22)6-9-25-10-7-18)21-15-3-1-4-16(11-15)23-14-19-13-20-23/h1,3-4,11,13-14H,2,5-10,12H2,(H,21,24)
• InChIKey: CQNFMGMTNPOPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[3-(1,2,4-triazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.164235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4947873
• LogD (pH = 7.4): 1.4948832
• Log P: 1.4948851
• 摩尔折射率: 97.4879 cm^3
• 极化性: 36.51046 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.49
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2