(4aS,8aR)-1-(2-aminoethyl)-6-[4-(thiophen-2-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 637121
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCc3sccc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H27N3O2S/c19-9-11-21-16-8-10-20(13-14(16)6-7-18(21)23)17(22)5-1-3-15-4-2-12-24-15/h2,4,12,14,16H,1,3,5-11,13,19H2/t14-,16+/m0/s1
• InChIKey: XPSAURWGLJBLBZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1584933
• LogD (pH = 7.4): -0.9585591
• Log P: 0.7817038
• Molar Refractivity: 95.5393 cm^3
• Polarizability: 37.260773 Å^3
• Polar Surface Area: 66.64 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: 1.55
• LOG S: -3.07
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6