(4aR,8aS)-6-(4-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 319209
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)OC)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-28-19-7-4-17(5-8-19)22(27)24-12-10-20-18(15-24)6-9-21(26)25(20)14-16-3-2-11-23-13-16/h2-5,7-8,11,13,18,20H,6,9-10,12,14-15H2,1H3/t18-,20+/m1/s1
• InChIKey: HJYHYCGKDKQASR-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(4-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-(4-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-(4-methoxybenzoyl)-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0733691
• LogD (pH = 7.4): 1.1446235
• Log P: 1.145633
• Molar Refractivity: 106.2111 cm^3
• Polarizability: 40.699608 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -2.2
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3