1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-phenoxypropan-1-one

• ChemBase ID: 725050
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C(Oc2ccccc2)C)[C@@H]2[C@@H](CN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CC1)C(Oc1ccccc1)C
• InChI: InChI=1S/C21H28N2O3/c1-15(26-18-7-3-2-4-8-18)20(24)23-12-5-6-17-14-22(13-11-19(17)23)21(25)16-9-10-16/h2-4,7-8,15-17,19H,5-6,9-14H2,1H3/t15?,17-,19+/m1/s1
• InChIKey: YNHUUBCVVJNECN-IMNIMJDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-6-cyclopropanecarbonyl-octahydro-1,6-naphthyridin-1-yl]-2-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-6-(cyclopropylcarbonyl)-1-(2-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.257017
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9865872
• LogD (pH = 7.4): 1.9865876
• Log P: 1.9865876
• Molar Refractivity: 99.1226 cm^3
• Polarizability: 38.86236 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.6
• LOG S: -2.21
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4