(4aS,8aS)-2-cyclopentanecarbonyl-7-(1-methyl-1H-pyrazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 827445
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCCC1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccn(n1)C)O)C1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-21-9-6-16(20-21)18(25)23-11-8-19(26)7-10-22(12-15(19)13-23)17(24)14-4-2-3-5-14/h6,9,14-15,26H,2-5,7-8,10-13H2,1H3/t15-,19-/m0/s1
• InChIKey: REGFYPWQBRXQBL-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-cyclopentanecarbonyl-7-(1-methyl-1H-pyrazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-cyclopentanecarbonyl-7-(1-methylpyrazole-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-7-[(1-methyl-1H-pyrazol-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12350756
• LogD (pH = 7.4): 0.12351017
• Log P: 0.12351025
• Molar Refractivity: 108.555 cm^3
• Polarizability: 37.216232 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.07
• LOG S: -2.22
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2