3-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 395099
• Molecular Formular: C23H26N2O2S
• Molecular Mass: 394.52974
• Monoisotopic Mass: 394.17149908
• SMILES: N1(C(=O)C2c3c(C(=O)C2)cccc3)[C@H]2[C@@H](CN(Cc3cscc3)CC2)CCC1
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCC[C@H]2[C@H]1CCN(C2)Cc1ccsc1
• InChI: InChI=1S/C23H26N2O2S/c26-22-12-20(18-5-1-2-6-19(18)22)23(27)25-9-3-4-17-14-24(10-7-21(17)25)13-16-8-11-28-15-16/h1-2,5-6,8,11,15,17,20-21H,3-4,7,9-10,12-14H2/t17-,20?,21-/m1/s1
• InChIKey: LJXZMGWPPMBOGJ-UBCDJDFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-octahydro-1,6-naphthyridine-1-carbonyl]-2,3-dihydroinden-1-one
• Synonyms: 3-{[(4aR*,8aR*)-6-(3-thienylmethyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1-indanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335049
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17352012
• LogD (pH = 7.4): 1.9418502
• Log P: 2.6817906
• Molar Refractivity: 112.0365 cm^3
• Polarizability: 43.105583 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.07
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3