(4aS,8aR)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 498385
• Molecular Formular: C15H21ClN4O3
• Molecular Mass: 340.80524
• Monoisotopic Mass: 340.13021823
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C15H21ClN4O3/c1-9-11(16)12(18-19(9)2)13(21)20-7-4-10-15(8-20,14(22)23)5-3-6-17-10/h10,17H,3-8H2,1-2H3,(H,22,23)/t10-,15+/m1/s1
• InChIKey: RRXBUZFVAXWBIQ-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.095904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.806168
• LogD (pH = 7.4): -1.8052589
• Log P: -1.804986
• Molar Refractivity: 96.918 cm^3
• Polarizability: 32.70612 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.08
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2