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

• ChemBase ID: 555536
• Molecular Formular: C22H30ClN3O2
• Molecular Mass: 403.9455
• Monoisotopic Mass: 403.2026549
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3c(Cl)cccc3)CC2)CCC1=O)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)/C=C/c1ccccc1Cl)C
• InChI: InChI=1S/C22H30ClN3O2/c1-24(2)13-5-14-26-20-12-15-25(16-18(20)9-11-22(26)28)21(27)10-8-17-6-3-4-7-19(17)23/h3-4,6-8,10,18,20H,5,9,11-16H2,1-2H3/b10-8+/t18-,20+/m1/s1
• InChIKey: SHPJMTQDCBUCFM-ISVAIQLOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.339311
• LogD (pH = 7.4): 0.092137
• Log P: 1.98441
• Molar Refractivity: 114.7272 cm^3
• Polarizability: 43.97922 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -2.62
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5