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

• ChemBase ID: 395572
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)c2n(nc1)cccc2
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c20-8-3-9-23-16-7-11-22(13-14(16)5-6-18(23)25)19(26)15-12-21-24-10-2-1-4-17(15)24/h1-2,4,10,12,14,16H,3,5-9,11,13,20H2/t14-,16+/m0/s1
• InChIKey: HUNNEWJRYVBOJI-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4191136
• LogD (pH = 7.4): -2.6947932
• Log P: -0.41058335
• Molar Refractivity: 110.0273 cm^3
• Polarizability: 38.32921 Å^3
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.79
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 4