(4aS,8aR)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 749185
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2ccc(F)cc2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c21-18-7-4-16(5-8-18)3-1-11-22-13-10-19-17(15-22)6-9-20(25)23(19)12-2-14-24/h1,3-5,7-8,17,19,24H,2,6,9-15H2/b3-1+/t17-,19+/m0/s1
• InChIKey: QUXBIDRKGZOOMY-PXZIRBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2938598
• LogD (pH = 7.4): 0.46116248
• Log P: 1.5623832
• Molar Refractivity: 98.6558 cm^3
• Polarizability: 37.492638 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.57
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6