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-methylbutanamide

• ChemBase编号: 375028
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C23H36N4O/c1-16(2)13-22(28)25-21-7-10-24-27(21)19-8-11-26(12-9-19)15-17-5-6-18-14-20(17)23(18,3)4/h5,7,10,16,18-20H,6,8-9,11-15H2,1-4H3,(H,25,28)/t18-,20-/m0/s1
• InChIKey: YKWVBYFHEIBXRE-ICSRJNTNSA-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-methylbutanamide
• 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-methylbutanamide
• 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-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.092955545
• LogD (pH = 7.4): 1.3464552
• Log P: 3.2265043
• 摩尔折射率: 126.541 cm^3
• 极化性: 44.187668 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5