ethyl (4aS,8aR)-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 535691
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H29N5O3/c1-3-27-18(26)19-7-4-8-20-15(19)6-10-24(12-19)17(25)16-13-11-23(2)9-5-14(13)21-22-16/h15,20H,3-12H2,1-2H3,(H,21,22)/t15-,19+/m1/s1
• InChIKey: DWDGYOCNQSNSBJ-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.003555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8010263
• LogD (pH = 7.4): -2.1588128
• Log P: -0.50680554
• Molar Refractivity: 103.1054 cm^3
• Polarizability: 39.190685 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.46
• LOG S: -2.85
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4