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

• ChemBase编号: 437201
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2)15-5-4-14(16(18)11-15)12-20-8-6-13(7-9-20)10-17(21)19-3/h4,13,15-16H,5-12H2,1-3H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: QBLZSGWAPIWZGP-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.980029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3946946
• LogD (pH = 7.4): 0.07328331
• Log P: 1.9080824
• 摩尔折射率: 87.8997 cm^3
• 极化性: 34.197254 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.53
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4