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

• ChemBase ID: 691445
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)CCn1c(ncc1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCn1ccnc1C)O)C1CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-21-8-11-23(16)13-12-22-9-6-20(26)7-10-24(15-18(20)14-22)19(25)17-4-2-3-5-17/h8,11,17-18,26H,2-7,9-10,12-15H2,1H3/t18-,20-/m1/s1
• InChIKey: FVBSXIRMPGLKRZ-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3338993
• LogD (pH = 7.4): -1.0861803
• Log P: 0.25872272
• Molar Refractivity: 101.4631 cm^3
• Polarizability: 39.465336 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: 0.64
• LOG S: -2.38
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4