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

• ChemBase ID: 552158
• Molecular Formular: C26H29ClN2O3
• Molecular Mass: 452.97306
• Monoisotopic Mass: 452.18667048
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1)C(=O)/C=C/c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN2O3/c1-32-22-11-8-19(9-12-22)17-26(31)28-16-14-24-21(18-28)6-4-15-29(24)25(30)13-10-20-5-2-3-7-23(20)27/h2-3,5,7-13,21,24H,4,6,14-18H2,1H3/b13-10+/t21-,24+/m1/s1
• InChIKey: JBQLAXRMQBYUBG-CTNBLBAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7612674
• LogD (pH = 7.4): 3.7612689
• Log P: 3.7612689
• Molar Refractivity: 127.6735 cm^3
• Polarizability: 49.036823 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.94
• LOG S: -5.66
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4