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

• ChemBase ID: 601276
• 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)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O/c21-18-7-4-16(5-8-18)3-1-12-23-14-10-19-17(15-23)6-9-20(25)24(19)13-2-11-22/h1,3-5,7-8,17,19H,2,6,9-15,22H2/b3-1+/t17-,19+/m0/s1
• InChIKey: XKJBSBNZGMRFKT-PXZIRBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4092607
• LogD (pH = 7.4): -1.929929
• Log P: 1.4555014
• Molar Refractivity: 100.3133 cm^3
• Polarizability: 38.394135 Å^3
• Polar Surface Area: 49.57 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: 2.22
• LOG S: -3.62
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6