(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(naphthalene-1-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 337354
• Molecular Formular: C28H30N2O3
• Molecular Mass: 442.5494
• Monoisotopic Mass: 442.22564283
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3c4c(ccc3)cccc4)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C28H30N2O3/c1-33-23-12-9-20(10-13-23)15-18-30-26-16-17-29(19-22(26)11-14-27(30)31)28(32)25-8-4-6-21-5-2-3-7-24(21)25/h2-10,12-13,22,26H,11,14-19H2,1H3/t22-,26+/m1/s1
• InChIKey: XOSJDWACYNUGQJ-GJZUVCINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.641443
• LogD (pH = 7.4): 3.6414433
• Log P: 3.6414433
• Molar Refractivity: 129.5732 cm^3
• Polarizability: 50.96496 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -4.59
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4