1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 346979
• Molecular Formular: C28H33ClN2O3
• Molecular Mass: 481.02622
• Monoisotopic Mass: 480.21797061
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C28H33ClN2O3/c29-23-11-9-22(10-12-23)28(15-5-16-28)27(33)31-17-4-6-21-20-30(18-13-25(21)31)26(32)14-19-34-24-7-2-1-3-8-24/h1-3,7-12,21,25H,4-6,13-20H2/t21-,25+/m1/s1
• InChIKey: MUMUYPLAVVPHJM-BWKNWUBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3932667
• LogD (pH = 7.4): 4.3932676
• Log P: 4.3932676
• Molar Refractivity: 133.3299 cm^3
• Polarizability: 52.156063 Å^3
• Polar Surface Area: 49.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 4.58
• LOG S: -5.48
• Polar Surface Area: 49.85 Å^2