2-(3-{[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 355987
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OCC(=O)O)ccc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-21-8-10-23-18-7-9-22(13-16(18)5-6-19(23)24)12-15-3-2-4-17(11-15)27-14-20(25)26/h2-4,11,16,18,21H,5-10,12-14H2,1H3,(H,25,26)/t16-,18+/m0/s1
• InChIKey: NOVUTFVLHQPLOK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3022437
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.078567
• LogD (pH = 7.4): -3.3622408
• Log P: -2.3151486
• Molar Refractivity: 102.2353 cm^3
• Polarizability: 40.11249 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -2.48
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8