1-{2-[(4aR,8aR)-4a-hydroxy-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 680695
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(c2ncccn2)C[C@@H]2[C@](CC1)(CCN(C2)CCN1C(=O)CCC1)O
• Canonical SMILES: O=C1CCCN1CCN1CC[C@@]2([C@H](C1)CN(CC2)c1ncccn1)O
• InChI: InChI=1S/C18H27N5O2/c24-16-3-1-8-22(16)12-11-21-9-4-18(25)5-10-23(14-15(18)13-21)17-19-6-2-7-20-17/h2,6-7,15,25H,1,3-5,8-14H2/t15-,18-/m1/s1
• InChIKey: MPTWGQDJYRUPJK-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4aR,8aR)-4a-hydroxy-7-(pyrimidin-2-yl)-decahydro-2,7-naphthyridin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[(4aR,8aR)-4a-hydroxy-7-(pyrimidin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[(4aR*,8aR*)-4a-hydroxy-7-pyrimidin-2-yloctahydro-2,7-naphthyridin-2(1H)-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0564287
• LogD (pH = 7.4): -1.2867652
• Log P: -0.5481591
• Molar Refractivity: 96.5039 cm^3
• Polarizability: 36.649338 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.28
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4