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

• ChemBase ID: 760878
• Molecular Formular: C17H24FN5O2
• Molecular Mass: 349.4031632
• Monoisotopic Mass: 349.19140325
• SMILES: n1c(N2C[C@]3(C(=O)O)[C@H](NCCC3)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H24FN5O2/c18-12-10-20-16(21-14(12)22-7-1-2-8-22)23-9-4-13-17(11-23,15(24)25)5-3-6-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1
• InChIKey: PMEAXSKMLQXPAK-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.6083978
• Molar Refractivity: 93.0987 cm^3
• Polarizability: 34.37069 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.9912434
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7299729
• LogD (pH = 7.4): -0.60810024

供应商提供(Chembridge)

• Log P: 3.22
• LOG S: -6.57
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2