(3S)-3-methyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 120260
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: C1(=O)N[C@](C(=O)Nc2c1cccc2)(CC(C)C)C
• Canonical SMILES: CC(C[C@]1(C)NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C14H18N2O2/c1-9(2)8-14(3)13(18)15-11-7-5-4-6-10(11)12(17)16-14/h4-7,9H,8H2,1-3H3,(H,15,18)(H,16,17)/t14-/m0/s1
• InChIKey: IPCIKKRGESFUTG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-methyl-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-methyl-3-(2-methylpropyl)-1,4-dihydro-1,4-benzodiazepine-2,5-dione
• 别名: (S)-3-isobutyl-3-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

登记号

• PubChem SID: 162214613
• PubChem CID: 71307997

理论计算性质

• Acid pKa: 11.939042
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8922417
• LogD (pH = 7.4): 2.89223
• Log P: 2.892242
• 摩尔折射率: 71.2178 cm^3
• 极化性: 26.521946 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true