(4aS,8aR)-6-(1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 620439
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c1-20-9-11-24-16-8-10-23(12-13(16)6-7-17(24)25)19(26)18-14-4-2-3-5-15(14)21-22-18/h2-5,13,16,20H,6-12H2,1H3,(H,21,22)/t13-,16+/m0/s1
• InChIKey: JHAWLAZRCFMTEX-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1H-indazol-3-ylcarbonyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.28848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0394812
• LogD (pH = 7.4): -1.9874152
• Log P: -0.19834144
• Molar Refractivity: 99.6597 cm^3
• Polarizability: 39.01872 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.41
• LOG S: -2.75
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4