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

• ChemBase ID: 818971
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCn1cnc2c1cccc2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCn1cnc2c1cccc2)O)C1CCCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(18-5-1-2-6-18)26-12-10-23(29)9-11-25(15-19(23)16-26)13-14-27-17-24-20-7-3-4-8-21(20)27/h3-4,7-8,17-19,29H,1-2,5-6,9-16H2/t19-,23-/m1/s1
• InChIKey: KVJBIKYZEKVYEI-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7153709
• LogD (pH = 7.4): 0.12541994
• Log P: 1.5403862
• Molar Refractivity: 112.9781 cm^3
• Polarizability: 45.20033 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.98
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4