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

• ChemBase ID: 685101
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: c1(sc(nc1C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H29N3O2S/c1-13-17(24-14(2)19-13)12-20-9-7-16-15(11-20)5-6-18(23)21(16)8-3-4-10-22/h15-16,22H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: GQBXPQVUPGPGCK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.72907
• LogD (pH = 7.4): -1.0619138
• Log P: 0.37279537
• Molar Refractivity: 96.7901 cm^3
• Polarizability: 37.47489 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.69
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6