2-[(4aR,8aS)-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 318513
• Molecular Formular: C24H28FN3O2
• Molecular Mass: 409.4964232
• Monoisotopic Mass: 409.21655537
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)F)CC2)CCC1)c1c(N(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C24H28FN3O2/c1-26(2)22-8-4-3-7-20(22)24(30)28-14-5-6-18-16-27(15-13-21(18)28)23(29)17-9-11-19(25)12-10-17/h3-4,7-12,18,21H,5-6,13-16H2,1-2H3/t18-,21+/m1/s1
• InChIKey: WFRXCLLVYBOVLJ-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aS)-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[(4aR,8aS)-6-(4-fluorobenzoyl)-octahydro-1,6-naphthyridine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: (2-{[(4aR*,8aS*)-6-(4-fluorobenzoyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0798855
• LogD (pH = 7.4): 3.080214
• Log P: 3.0802183
• Molar Refractivity: 117.2534 cm^3
• Polarizability: 43.3486 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -5.18
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2