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

• ChemBase编号: 603370
• 分子式: C18H32N2
• 平均质量: 276.46008
• 单一同位素质量: 276.25654903
• SMILES: N1([C@H](CN(CC1)C)C(C)C)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H32N2/c1-13(2)17-12-19(5)8-9-20(17)11-14-6-7-15-10-16(14)18(15,3)4/h6,13,15-17H,7-12H2,1-5H3/t15-,16-,17+/m0/s1
• InChIKey: DMHFZGVXOWNNIG-YESZJQIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.027860986
• LogD (pH = 7.4): 1.2103975
• Log P: 3.3808267
• 摩尔折射率: 87.6883 cm^3
• 极化性: 34.562195 Å^3
• 极化表面积: 6.48 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: 0
• Log P: 3.67
• LOG S: -1.55
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2