4-ethyl-1-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 558876
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-3-24-19(15-7-5-4-6-8-15)21-25(20(24)27)14-18(26)23-12-11-16-9-10-17(13-23)22(16)2/h4-8,16-17H,3,9-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: NVHRMTHUNDAZIV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-5-phenyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.560481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4962132
• LogD (pH = 7.4): 0.14246185
• Log P: 1.6492798
• 摩尔折射率: 103.8752 cm^3
• 极化性: 39.72375 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.42
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 4