1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 543327
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H27N3O/c1-19(2)15-6-5-14(16(19)12-15)13-21-8-10-22(11-9-21)18(23)17-4-3-7-20-17/h3-5,7,15-16,20H,6,8-13H2,1-2H3/t15-,16-/m0/s1
• InChIKey: BWUBWFYYJHQONO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.28830293
• LogD (pH = 7.4): 1.8697331
• Log P: 2.1577103
• 摩尔折射率: 93.8519 cm^3
• 极化性: 35.75547 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.15
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3