(4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 846975
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: N1([C@H]2[C@H](CN(Cc3sccc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1cccs1
• InChI: InChI=1S/C20H25N3OS/c24-20-7-6-16-14-22(15-18-5-3-13-25-18)11-9-19(16)23(20)12-8-17-4-1-2-10-21-17/h1-5,10,13,16,19H,6-9,11-12,14-15H2/t16-,19+/m0/s1
• InChIKey: JCAKLXMQPYHGID-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-pyridin-2-ylethyl)-6-(2-thienylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0608046
• LogD (pH = 7.4): 0.5815013
• Log P: 2.1780746
• Molar Refractivity: 100.4859 cm^3
• Polarizability: 39.205162 Å^3
• Polar Surface Area: 36.44 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: 2.23
• LOG S: -2.4
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5