1-[(4aR,8aS)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 600321
• Molecular Formular: C27H37N3O2S
• Molecular Mass: 467.66658
• Monoisotopic Mass: 467.26064844
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)C[C@@H]2[C@@H](N(Cc3scc(c3)CN3CCCC3)CCC2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C27H37N3O2S/c1-32-24-8-6-21(7-9-24)16-27(31)30-14-10-26-23(18-30)5-4-13-29(26)19-25-15-22(20-33-25)17-28-11-2-3-12-28/h6-9,15,20,23,26H,2-5,10-14,16-19H2,1H3/t23-,26+/m1/s1
• InChIKey: UXXZHHQUAHKTLB-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
• Synonyms: (4aR*,8aS*)-6-[(4-methoxyphenyl)acetyl]-1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4557507
• LogD (pH = 7.4): 0.78307813
• Log P: 3.5554466
• Molar Refractivity: 135.7675 cm^3
• Polarizability: 52.624928 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -3.04
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6