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 ID: 502812
• Molecular Formular: C29H42N4O2
• Molecular Mass: 478.66938
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877654
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15020992
• LogD (pH = 7.4): 0.22702008
• Log P: 3.084532
• Molar Refractivity: 142.2996 cm^3
• Polarizability: 54.393646 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.28
• LOG S: -5.94
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7