N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 513511
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H24N6O3/c1-13-21-16(24-23-13)11-14-3-5-15(6-4-14)22-17(26)25-9-2-7-19(8-10-25)12-20-18(27)28-19/h3-6H,2,7-12H2,1H3,(H,20,27)(H,22,26)(H,21,23,24)
• InChIKey: NCYZKKKKPHUSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.231672
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24234203
• LogD (pH = 7.4): 0.24513917
• Log P: 0.24523236
• 摩尔折射率: 105.1798 cm^3
• 极化性: 38.798843 Å^3
• 极化表面积: 112.24 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: 0.39
• LOG S: -2.34
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 3