(4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 435562
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(nccc4)ccc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H27N3O2/c25-13-3-11-24-20-9-12-23(15-17(20)7-8-21(24)26)14-16-4-1-6-19-18(16)5-2-10-22-19/h1-2,4-6,10,17,20,25H,3,7-9,11-15H2/t17-,20+/m0/s1
• InChIKey: DGHNMOMMUNIXSE-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(quinolin-5-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3751237
• LogD (pH = 7.4): -0.9784678
• Log P: 0.9674203
• Molar Refractivity: 102.0421 cm^3
• Polarizability: 40.94938 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.89
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5