(4aS,8aR)-6-(1,3-benzothiazole-6-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 759882
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H23N3O2S/c1-2-8-22-16-7-9-21(11-14(16)4-6-18(22)23)19(24)13-3-5-15-17(10-13)25-12-20-15/h3,5,10,12,14,16H,2,4,6-9,11H2,1H3/t14-,16+/m0/s1
• InChIKey: TZNMVRLPWSXACY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1,3-benzothiazole-6-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1,3-benzothiazole-6-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1,3-benzothiazol-6-ylcarbonyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8159859
• LogD (pH = 7.4): 1.8160589
• Log P: 1.8160598
• Molar Refractivity: 97.6355 cm^3
• Polarizability: 38.469337 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -2.99
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3