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: 469020
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCc2n(cnn2)CC1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C16H24N4/c1-16(2)13-4-3-12(14(16)9-13)10-19-6-5-15-18-17-11-20(15)8-7-19/h3,11,13-14H,4-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: XWXUJQOBJGHUBV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 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): -1.4187537
• LogD (pH = 7.4): 0.35585022
• Log P: 1.2375185
• 摩尔折射率: 82.9615 cm^3
• 极化性: 30.984509 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.14
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2