(4aS,8aR)-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 715182
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1C[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)c1scc(n1)C(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-4-8-21-15-7-9-20(10-13(15)5-6-16(21)22)18(23)17-19-14(11-24-17)12(2)3/h11-13,15H,4-10H2,1-3H3/t13-,15+/m0/s1
• InChIKey: IBSZKQJNAWKDSO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(4-isopropyl-1,3-thiazole-2-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.087063
• LogD (pH = 7.4): 2.0870638
• Log P: 2.0870638
• Molar Refractivity: 95.0433 cm^3
• Polarizability: 36.441635 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.81
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4