4-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzoic acid

• ChemBase ID: 531470
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(C(=O)O)cc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-20-9-11-22-17-8-10-21(13-16(17)6-7-18(22)23)12-14-2-4-15(5-3-14)19(24)25/h2-5,16-17,20H,6-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: JRAZCFZRZSJWLO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}benzoic acid
• Synonyms: 4-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6729841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.9184194
• LogD (pH = 7.4): -3.2992887
• Log P: -2.0803325
• Molar Refractivity: 96.9437 cm^3
• Polarizability: 37.554455 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.73
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6