N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 589784
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1)(C)C
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H37N3O/c1-26(2)20-9-8-18(24(26)16-20)10-13-27-21-11-14-29(15-12-21)23-5-3-4-22(17-23)28-25(30)19-6-7-19/h3-5,8,17,19-21,24,27H,6-7,9-16H2,1-2H3,(H,28,30)/t20-,24-/m0/s1
• InChIKey: INYBYFSFHSGCTE-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• 别名: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-1-piperidinyl]phenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.833628
• LogD (pH = 7.4): 1.2131366
• Log P: 4.070683
• 摩尔折射率: 125.8959 cm^3
• 极化性: 47.886696 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7