(4aR,8aR)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 450087
• Molecular Formular: C20H32N6O2
• Molecular Mass: 388.50708
• Monoisotopic Mass: 388.25867429
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)NCC)O)N1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C20H32N6O2/c1-2-21-18-22-11-16(12-23-18)13-24-9-5-20(28)6-10-26(15-17(20)14-24)19(27)25-7-3-4-8-25/h11-12,17,28H,2-10,13-15H2,1H3,(H,21,22,23)/t17-,20-/m1/s1
• InChIKey: IMQWKWZIDJQZLO-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6531477
• LogD (pH = 7.4): -0.9954449
• Log P: -0.6112635
• Molar Refractivity: 110.6571 cm^3
• Polarizability: 41.46593 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.44
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4