(4aR,8aR)-2-cyclopentanecarbonyl-7-[2-(phenylsulfanyl)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 779488
• Molecular Formular: C22H32N2O2S
• Molecular Mass: 388.56668
• Monoisotopic Mass: 388.21844927
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCSc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCSc1ccccc1)O)C1CCCC1
• InChI: InChI=1S/C22H32N2O2S/c25-21(18-6-4-5-7-18)24-13-11-22(26)10-12-23(16-19(22)17-24)14-15-27-20-8-2-1-3-9-20/h1-3,8-9,18-19,26H,4-7,10-17H2/t19-,22-/m1/s1
• InChIKey: LRDDSJAAIWPLNG-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4920174
• LogD (pH = 7.4): 1.2558389
• Log P: 2.3989837
• Molar Refractivity: 112.133 cm^3
• Polarizability: 44.007328 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.73
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5