(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{2-[3-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 629157
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc(SC)ccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccc(c1)SC
• InChI: InChI=1S/C20H29N3O2S/c1-21-9-11-23-18-8-10-22(14-16(18)6-7-19(23)24)20(25)13-15-4-3-5-17(12-15)26-2/h3-5,12,16,18,21H,6-11,13-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: PZYGQKTYESQXTA-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{2-[3-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{2-[3-(methylsulfanyl)phenyl]acetyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-{[3-(methylthio)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1402345
• LogD (pH = 7.4): -1.0888964
• Log P: 1.0404826
• Molar Refractivity: 106.8269 cm^3
• Polarizability: 41.635414 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.37
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6