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

• ChemBase ID: 848092
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2n(n1)cccc2
• InChI: InChI=1S/C18H23N5O2/c19-7-10-22-16-6-9-21(12-13(16)4-5-17(22)24)18(25)15-11-14-3-1-2-8-23(14)20-15/h1-3,8,11,13,16H,4-7,9-10,12,19H2/t13-,16+/m0/s1
• InChIKey: YIIGYCOWWPQKSY-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0248907
• LogD (pH = 7.4): -1.8249557
• Log P: -0.08469276
• Molar Refractivity: 104.7899 cm^3
• Polarizability: 36.491737 Å^3
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.5
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 3