(4aS,8aR)-1-(2-aminoethyl)-6-[(5-methylthiophen-2-yl)sulfonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 540368
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H23N3O3S2/c1-11-2-5-15(22-11)23(20,21)17-8-6-13-12(10-17)3-4-14(19)18(13)9-7-16/h2,5,12-13H,3-4,6-10,16H2,1H3/t12-,13+/m0/s1
• InChIKey: AYVDDNMZXGSBDF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(5-methylthiophen-2-yl)sulfonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(5-methylthiophen-2-ylsulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(5-methyl-2-thienyl)sulfonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5929878
• LogD (pH = 7.4): -1.393054
• Log P: 0.34720895
• Molar Refractivity: 89.6435 cm^3
• Polarizability: 35.812702 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.78
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3