(4aS,8aR)-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 674348
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: [C@]12(CN(C(=O)CCn3nc(c(c3C)C)C)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H28N4O3/c1-12-13(2)20-22(14(12)3)10-6-16(23)21-9-5-15-18(11-21,17(24)25)7-4-8-19-15/h15,19H,4-11H2,1-3H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: ZZZSNTHTMKNQER-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[3-(trimethylpyrazol-1-yl)propanoyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8912559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.096599
• LogD (pH = 7.4): -2.0929828
• Log P: -2.0927622
• Molar Refractivity: 105.6457 cm^3
• Polarizability: 36.35114 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: 1.72
• LOG S: -3.21
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4