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

• ChemBase ID: 469924
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(c[nH]1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1[nH]cc(n1)C)O)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-14-10-20-17(21-14)13-22-8-6-19(25)7-9-23(12-16(19)11-22)18(24)15-4-2-3-5-15/h10,15-16,25H,2-9,11-13H2,1H3,(H,20,21)/t16-,19-/m1/s1
• InChIKey: KZZYZYSZKTVHBO-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3258057
• LogD (pH = 7.4): -0.07622422
• Log P: 0.0392708
• Molar Refractivity: 96.5678 cm^3
• Polarizability: 37.70571 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: 0.69
• LOG S: -2.32
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3