[(4aS,8aR)-6-(2-benzyl-1,3-thiazole-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 540996
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-14-20-8-4-9-21-17(20)7-10-23(13-20)19(25)16-12-26-18(22-16)11-15-5-2-1-3-6-15/h1-3,5-6,12,17,21,24H,4,7-11,13-14H2/t17-,20-/m1/s1
• InChIKey: JBLWCYXIAZRKIQ-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-(2-benzyl-1,3-thiazole-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(2-benzyl-1,3-thiazole-4-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Log P: 1.5789839
• Molar Refractivity: 102.4886 cm^3
• Polarizability: 39.574574 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.0231695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6230007
• LogD (pH = 7.4): -0.7266238

供应商提供(Chembridge)

• Log P: 0.79
• LOG S: -2.58
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2