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

• ChemBase编号: 502812
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1)(C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C29H42N4O2/c1-29(2)22-9-6-20(25(29)19-22)12-16-30-23-13-17-33(18-14-23)24-10-7-21(8-11-24)27(34)32-26-5-3-4-15-31-28(26)35/h6-8,10-11,22-23,25-26,30H,3-5,9,12-19H2,1-2H3,(H,31,35)(H,32,34)/t22-,25-,26-/m0/s1
• InChIKey: GDUZELLFXFNEHK-HRNNMHKYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877654
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15020992
• LogD (pH = 7.4): 0.22702008
• Log P: 3.084532
• 摩尔折射率: 142.2996 cm^3
• 极化性: 54.393646 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 4.28
• LOG S: -5.94
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7