1-[(4aR,8aS)-1-(2-methyl-1,3-thiazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 340911
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)Cc4ccc(cc4)OC)CC3)CCC2)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H27N3O3S/c1-15-23-19(14-29-15)22(27)25-10-3-4-17-13-24(11-9-20(17)25)21(26)12-16-5-7-18(28-2)8-6-16/h5-8,14,17,20H,3-4,9-13H2,1-2H3/t17-,20+/m1/s1
• InChIKey: PFHRBPVNMLOQEK-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(2-methyl-1,3-thiazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(2-methyl-1,3-thiazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
• Synonyms: (4aR*,8aS*)-6-[(4-methoxyphenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8196714
• LogD (pH = 7.4): 1.8196744
• Log P: 1.8196745
• Molar Refractivity: 112.4001 cm^3
• Polarizability: 43.01739 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -3.81
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3