1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 480372
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCCC1
• InChI: InChI=1S/C26H36N2O2/c1-26(2)21-8-5-20(24(26)17-21)18-27-15-11-23(12-16-27)30-22-9-6-19(7-10-22)25(29)28-13-3-4-14-28/h5-7,9-10,21,23-24H,3-4,8,11-18H2,1-2H3/t21-,24-/m0/s1
• InChIKey: VQJQQBYFZLLTPE-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3901422
• LogD (pH = 7.4): 1.9885279
• Log P: 3.585638
• 摩尔折射率: 122.6208 cm^3
• 极化性: 47.20356 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.68
• LOG S: -4.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5