(4aR,8aS)-1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-6-(furan-2-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 452944
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1(C(=O)c2occc2)C[C@@H]2[C@@H](N(CC(Cc3cc4c(OCO4)cc3)C)CCC2)CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C24H30N2O4/c1-17(12-18-6-7-21-23(13-18)30-16-29-21)14-25-9-2-4-19-15-26(10-8-20(19)25)24(27)22-5-3-11-28-22/h3,5-7,11,13,17,19-20H,2,4,8-10,12,14-16H2,1H3/t17?,19-,20+/m1/s1
• InChIKey: UJCXHTREDKZQAX-GQXIWKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19212005
• LogD (pH = 7.4): 0.8187303
• Log P: 3.2545595
• Molar Refractivity: 114.2647 cm^3
• Polarizability: 44.18817 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -3.0
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 5