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

• ChemBase编号: 616953
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C18H31N5O2/c1-4-6-7-16-19-23(18(25)22(16)5-2)13-17(24)21-11-10-14-8-9-15(12-21)20(14)3/h14-15H,4-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WXSSIYAGDBSRNE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.560989
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7607145
• LogD (pH = 7.4): -0.12203941
• Log P: 1.3847786
• 摩尔折射率: 97.0336 cm^3
• 极化性: 37.52158 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.14
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 6