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

• ChemBase ID: 338053
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)C
• InChI: InChI=1S/C15H24N4O4S/c1-10-13(11(2)18(3)17-10)24(22,23)19-8-5-12-15(9-19,14(20)21)6-4-7-16-12/h12,16H,4-9H2,1-3H3,(H,20,21)/t12-,15+/m1/s1
• InChIKey: SUACQQRQCGVALW-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9194221
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9088778
• LogD (pH = 7.4): -2.9084044
• Log P: -2.9081213
• Molar Refractivity: 100.1562 cm^3
• Polarizability: 34.98117 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -4.99
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2