(4aS,8aR)-1-(2-aminoethyl)-6-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 313569
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)sc(nc1C)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H26N4O2S/c1-11-15(24-12(2)19-11)9-17(23)20-7-5-14-13(10-20)3-4-16(22)21(14)8-6-18/h13-14H,3-10,18H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HKPBIJNQNZDXKJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9167247
• LogD (pH = 7.4): -2.7149343
• Log P: -0.97464776
• Molar Refractivity: 93.3181 cm^3
• Polarizability: 36.246964 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.33
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4