(4aS,8aS)-2-(4-aminopyrimidin-2-yl)-7-cyclohexanecarbonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 730497
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(nc(ccn1)N)N1C[C@@H]2[C@@](CCN(C(=O)C3CCCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1nccc(n1)N)O)C1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c20-16-6-9-21-18(22-16)24-11-8-19(26)7-10-23(12-15(19)13-24)17(25)14-4-2-1-3-5-14/h6,9,14-15,26H,1-5,7-8,10-13H2,(H2,20,21,22)/t15-,19-/m1/s1
• InChIKey: PPSGLQYXXMVTDG-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4-aminopyrimidin-2-yl)-7-cyclohexanecarbonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-aminopyrimidin-2-yl)-7-cyclohexanecarbonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(4-aminopyrimidin-2-yl)-7-(cyclohexylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386899
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1774723
• LogD (pH = 7.4): 0.8984251
• Log P: 1.0852273
• Molar Refractivity: 101.8056 cm^3
• Polarizability: 38.103695 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.93
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2