(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(furan-2-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 698874
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)c2occc2)C[C@@H]2[C@@H](N(Cc3cc4c(OCO4)cc3)CCC2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CC[C@H]2[C@@H](C1)CCCN2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c24-21(19-4-2-10-25-19)23-9-7-17-16(13-23)3-1-8-22(17)12-15-5-6-18-20(11-15)27-14-26-18/h2,4-6,10-11,16-17H,1,3,7-9,12-14H2/t16-,17+/m1/s1
• InChIKey: RNQZZXLSEVOOON-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(furan-2-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(furan-2-carbonyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2-furoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6973417
• LogD (pH = 7.4): 1.0581529
• Log P: 2.156357
• Molar Refractivity: 100.4371 cm^3
• Polarizability: 38.747486 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -2.0
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 3