(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(pyridin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 581769
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c26-20-3-2-18-15-24(14-17-4-7-21-8-5-17)12-6-19(18)25(20)11-1-10-23-13-9-22-16-23/h4-5,7-9,13,16,18-19H,1-3,6,10-12,14-15H2/t18-,19+/m0/s1
• InChIKey: DMDZASNPCRNCCL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(pyridin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(pyridin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(pyridin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2623634
• LogD (pH = 7.4): -1.0542885
• Log P: 0.18912211
• Molar Refractivity: 101.6121 cm^3
• Polarizability: 39.209675 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -0.86
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6