1-(4-{3-[({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 527836
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: [C@H]12C([C@H](C1)CC=C2CNCc1c(N2CCN(C(=O)C)CC2)nccc1)(C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H32N4O/c1-16(27)25-9-11-26(12-10-25)21-18(5-4-8-24-21)15-23-14-17-6-7-19-13-20(17)22(19,2)3/h4-6,8,19-20,23H,7,9-15H2,1-3H3/t19-,20-/m0/s1
• InChIKey: DZRDFTMMJQUVJA-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79310405
• LogD (pH = 7.4): 0.8770646
• Log P: 2.129905
• 摩尔折射率: 110.4482 cm^3
• 极化性: 42.18292 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5