(4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 767495
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc2c([nH]1)cc(cc2)C)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C23H32N4O2/c1-16-6-7-19-20(12-16)25-21(24-19)15-26-10-8-23(29)9-11-27(14-18(23)13-26)22(28)17-4-2-3-5-17/h6-7,12,17-18,29H,2-5,8-11,13-15H2,1H3,(H,24,25)/t18-,23-/m1/s1
• InChIKey: UBUVSXAWUZXICK-WZONZLPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(6-methyl-1H-benzimidazol-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.255247
• LogD (pH = 7.4): 1.659331
• Log P: 1.8260503
• Molar Refractivity: 112.9732 cm^3
• Polarizability: 45.200096 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.24
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3