(4aS,8aR)-6-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 534222
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(C(=O)N2C[C@]3(C(=O)O)[C@@H](CC2)NCCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)C
• InChI: InChI=1S/C17H26N4O3/c1-3-8-21-10-13(12(2)19-21)15(22)20-9-5-14-17(11-20,16(23)24)6-4-7-18-14/h10,14,18H,3-9,11H2,1-2H3,(H,23,24)/t14-,17+/m1/s1
• InChIKey: LLUPMLIUJRFJDS-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(3-methyl-1-propylpyrazole-4-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1157987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9850302
• LogD (pH = 7.4): -1.9840184
• Log P: -1.9837476
• Molar Refractivity: 101.1996 cm^3
• Polarizability: 34.387882 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -2.22
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4