(4aR,8aS)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 595491
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(OCO3)cc2)CCC1=O)CCCN1CCOCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCCN1CCOCC1)CCN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N3O4/c27-23-5-3-19-16-25(15-18-2-4-21-22(14-18)30-17-29-21)9-6-20(19)26(23)8-1-7-24-10-12-28-13-11-24/h2,4,14,19-20H,1,3,5-13,15-17H2/t19-,20+/m1/s1
• InChIKey: FGOVXGRIVYJEMA-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-morpholinyl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.1731396
• LogD (pH = 7.4): -0.1696038
• Log P: 0.9232452
• Molar Refractivity: 114.689 cm^3
• Polarizability: 45.029194 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.97
• LOG S: 0.82
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6