(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-benzyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 621517
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccccc2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-23-9-7-19-15-24(13-17-4-2-1-3-5-17)11-10-20(19)25(23)14-18-6-8-21-22(12-18)28-16-27-21/h1-6,8,12,19-20H,7,9-11,13-16H2/t19-,20+/m1/s1
• InChIKey: MTLNEHYLADKSIV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-benzyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-benzyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-benzyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46438444
• LogD (pH = 7.4): 1.0748426
• Log P: 2.7876146
• Molar Refractivity: 107.3426 cm^3
• Polarizability: 42.07266 Å^3
• Polar Surface Area: 42.01 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: 2.9
• LOG S: -1.71
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4