N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

• ChemBase编号: 831401
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-27(2)21-9-8-20(24(27)18-21)19-30-15-11-22(12-16-30)31-25(10-14-28-31)29-26(32)13-17-33-23-6-4-3-5-7-23/h3-8,10,14,21-22,24H,9,11-13,15-19H2,1-2H3,(H,29,32)/t21-,24-/m0/s1
• InChIKey: WHNDTVOMUZGAHD-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-phenoxypropanamide
• 别名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22885294
• LogD (pH = 7.4): 1.668292
• Log P: 3.548297
• 摩尔折射率: 143.426 cm^3
• 极化性: 50.776386 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8