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

• ChemBase ID: 435941
• Molecular Formular: C20H28FN3O
• Molecular Mass: 345.4542232
• Monoisotopic Mass: 345.22164075
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2ccc(F)cc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O/c1-22-11-14-24-19-10-13-23(15-17(19)6-9-20(24)25)12-2-3-16-4-7-18(21)8-5-16/h2-5,7-8,17,19,22H,6,9-15H2,1H3/b3-2+/t17-,19+/m0/s1
• InChIKey: CDPWTBGKZQZQLH-OYYPXDIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2088346
• LogD (pH = 7.4): -1.4024745
• Log P: 1.8281221
• Molar Refractivity: 100.2225 cm^3
• Polarizability: 38.394135 Å^3
• Polar Surface Area: 35.58 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: 2.24
• LOG S: -3.63
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6