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

• ChemBase编号: 572912
• 分子式: C25H41N3O2
• 平均质量: 415.61194
• 单一同位素质量: 415.31987757
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H41N3O2/c1-25(2)21-4-3-20(23(25)17-21)18-26-9-7-22(8-10-26)27-11-5-19(6-12-27)24(29)28-13-15-30-16-14-28/h3,19,21-23H,4-18H2,1-2H3/t21-,23-/m0/s1
• InChIKey: DAIXNKKKFMNSFS-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)piperidine-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)piperidine-4-carbonyl]morpholine
• 别名: 1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6940088
• LogD (pH = 7.4): -1.1494594
• Log P: 1.7514627
• 摩尔折射率: 122.7469 cm^3
• 极化性: 47.844513 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -1.43
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4