(4aR,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 727364
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(sc1)CC)O)N1CCCC1
• Canonical SMILES: CCc1scc(n1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C19H30N4O2S/c1-2-17-20-16(14-26-17)13-21-9-5-19(25)6-10-23(12-15(19)11-21)18(24)22-7-3-4-8-22/h14-15,25H,2-13H2,1H3/t15-,19-/m1/s1
• InChIKey: HUSPGADHWNQKLU-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.114381
• LogD (pH = 7.4): 0.23010592
• Log P: 0.36773998
• Molar Refractivity: 102.8582 cm^3
• Polarizability: 39.819134 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.81
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3