(4aR,8aS)-6-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 640466
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3c(Cl)cccc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O2/c24-20-6-2-1-5-18(20)7-9-22(28)26-13-11-21-19(16-26)8-10-23(29)27(21)15-17-4-3-12-25-14-17/h1-7,9,12,14,19,21H,8,10-11,13,15-16H2/b9-7+/t19-,21+/m1/s1
• InChIKey: GCRMXBPPSQEHDH-IWWVCJNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.340342
• LogD (pH = 7.4): 2.411597
• Log P: 2.4126065
• Molar Refractivity: 114.2984 cm^3
• Polarizability: 43.780193 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -3.86
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4