(4aR,8aS)-1-[2-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 497278
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(n4nccc4)cc3)CC2)CCC1=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H30N4O3/c1-34-24-5-2-4-20(18-24)12-17-30-25-13-16-29(19-22(25)8-11-26(30)32)27(33)21-6-9-23(10-7-21)31-15-3-14-28-31/h2-7,9-10,14-15,18,22,25H,8,11-13,16-17,19H2,1H3/t22-,25+/m1/s1
• InChIKey: PIYJCKQMPGKXMM-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[2-(3-methoxyphenyl)ethyl]-6-[4-(pyrazol-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[2-(3-methoxyphenyl)ethyl]-6-[4-(1H-pyrazol-1-yl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7377274
• LogD (pH = 7.4): 2.7377844
• Log P: 2.737785
• Molar Refractivity: 131.4847 cm^3
• Polarizability: 50.513927 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.75
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5