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

• ChemBase编号: 519782
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N2CCC3(OC(=O)NC3)CCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H24N6O3/c1-2-15-22-16(24-23-15)13-5-3-6-14(11-13)21-17(26)25-9-4-7-19(8-10-25)12-20-18(27)28-19/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,20,27)(H,21,26)(H,22,23,24)
• InChIKey: RBZHMNLWQFFGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.396613
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0120234
• LogD (pH = 7.4): 1.0127347
• Log P: 1.0131339
• 摩尔折射率: 115.7457 cm^3
• 极化性: 39.52556 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: 0.58
• LOG S: -2.5
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 3