(4aS,8aR)-1-(3-methylbutyl)-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 718540
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1CCCC2)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)8-12-24-18-9-11-23(14-16(18)6-7-20(24)26)21(27)17-13-22-25-10-4-3-5-19(17)25/h13,15-16,18H,3-12,14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: XWZOCQZIHPBYQE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methylbutyl)-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methylbutyl)-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methylbutyl)-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5283628
• LogD (pH = 7.4): 1.5284008
• Log P: 1.5284013
• Molar Refractivity: 117.1609 cm^3
• Polarizability: 40.158348 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -3.54
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4