(1S,5R)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase ID: 789015
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)Nc2ccc(cc2)C2CCCCC2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-20-17-7-4-8-19(22-20)14-24(13-17)21(26)23-18-11-9-16(10-12-18)15-5-2-1-3-6-15/h9-12,15,17,19H,1-8,13-14H2,(H,22,25)(H,23,26)/t17-,19+/m1/s1
• InChIKey: JELALEJGMZVTTM-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4183142
• LogD (pH = 7.4): 3.418314
• Log P: 3.4183145
• Molar Refractivity: 102.8317 cm^3
• Polarizability: 39.226574 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2