(2E)-1-[(4aR,8aR)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 421273
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2[C@H](N(C(=O)/C=C/c3c(Cl)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)C(=O)c1ccncc1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O2/c24-20-6-2-1-4-17(20)7-8-22(28)27-14-3-5-19-16-26(15-11-21(19)27)23(29)18-9-12-25-13-10-18/h1-2,4,6-10,12-13,19,21H,3,5,11,14-16H2/b8-7+/t19-,21-/m1/s1
• InChIKey: BZAHWPONERRQMA-WKQNUPFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aR)-6-(pyridine-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aR)-6-(pyridine-4-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
• Synonyms: (4aR*,8aR*)-1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-6-isonicotinoyldecahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.718233
• LogD (pH = 7.4): 2.721066
• Log P: 2.7211022
• Molar Refractivity: 115.002 cm^3
• Polarizability: 43.568974 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -5.13
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3