(4aR,8aS)-1-(pyridin-3-ylmethyl)-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 864444
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3sccc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1)/C=C/c1cccs1
• InChI: InChI=1S/C21H23N3O2S/c25-20(8-6-18-4-2-12-27-18)23-11-9-19-17(15-23)5-7-21(26)24(19)14-16-3-1-10-22-13-16/h1-4,6,8,10,12-13,17,19H,5,7,9,11,14-15H2/b8-6+/t17-,19+/m1/s1
• InChIKey: UWTVGAUCPOCLEG-QQDCVHNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(3-pyridinylmethyl)-6-[(2E)-3-(2-thienyl)-2-propenoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6491787
• LogD (pH = 7.4): 1.7204337
• Log P: 1.7214432
• Molar Refractivity: 106.3835 cm^3
• Polarizability: 40.569466 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -3.13
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4