(4aS,8aR)-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 413618
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: [C@@]12(C(=O)O)CN(Cc3cnc(nc3)N3CCCC3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H27N5O2/c24-16(25)18-5-3-6-19-15(18)4-9-22(13-18)12-14-10-20-17(21-11-14)23-7-1-2-8-23/h10-11,15,19H,1-9,12-13H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: RKERMFBHLFBENW-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3612518
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0601633
• LogD (pH = 7.4): -1.670749
• Log P: -1.5302726
• Molar Refractivity: 96.6829 cm^3
• Polarizability: 36.849865 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -5.03
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4