(3R)-3-[(S)-[(1R)-2-oxocyclohexyl](phenyl)methyl]-1-phenylazepan-2-one hydrate

• ChemBase ID: 181311
• Molecular Formular: C25H31NO3
• Molecular Mass: 393.51854
• Monoisotopic Mass: 393.23039386
• SMILES: C1(=O)N(c2ccccc2)CCCC[C@@H]1[C@H]([C@@H]1C(=O)CCCC1)c1ccccc1.O
• Canonical SMILES: O=C1CCCC[C@@H]1[C@@H]([C@H]1CCCCN(C1=O)c1ccccc1)c1ccccc1.O
• InChI: InChI=1S/C25H29NO2.H2O/c27-23-17-8-7-15-21(23)24(19-11-3-1-4-12-19)22-16-9-10-18-26(25(22)28)20-13-5-2-6-14-20;/h1-6,11-14,21-22,24H,7-10,15-18H2;1H2/t21-,22+,24-;/m0./s1
• InChIKey: VWFYJVRSKVOTDB-USZKATPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(S)-[(1R)-2-oxocyclohexyl](phenyl)methyl]-1-phenylazepan-2-one hydrate
• IUPAC Traditional name: (3R)-3-[(S)-[(1R)-2-oxocyclohexyl](phenyl)methyl]-1-phenylazepan-2-one hydrate

Database IDs

• PubChem SID: 164237221
• PubChem CID: 52993169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.277858
• LogD (pH = 7.4): 5.277858
• Log P: 5.277858
• Molar Refractivity: 111.771 cm^3
• Polarizability: 43.694275 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds