3-benzyl-7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 551299
• 分子式: C23H30N4
• 平均质量: 362.5111
• 单一同位素质量: 362.24704698
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)Cc1ccccc1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C23H30N4/c1-23(2)19-9-8-18(20(23)15-19)16-26-11-10-21-24-25-22(27(21)13-12-26)14-17-6-4-3-5-7-17/h3-8,19-20H,9-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: JZKQCLRXTADOFO-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-benzyl-7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-benzyl-7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43760675
• LogD (pH = 7.4): 2.2067976
• Log P: 3.1949232
• 摩尔折射率: 112.1241 cm^3
• 极化性: 42.359745 Å^3
• 极化表面积: 33.95 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: 3.83
• LOG S: -4.25
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4