(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 667639
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCNC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H23N7O/c1-17-5-7-23-12-4-6-22(8-11(12)2-3-13(23)24)16-14-15(19-9-18-14)20-10-21-16/h9-12,17H,2-8H2,1H3,(H,18,19,20,21)/t11-,12+/m0/s1
• InChIKey: JGJIVEPIPMQYIM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(9H-purin-6-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.023777
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7254617
• LogD (pH = 7.4): -2.5673764
• Log P: -0.89803904
• Molar Refractivity: 91.4143 cm^3
• Polarizability: 34.888466 Å^3
• Polar Surface Area: 90.04 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: 0.56
• LOG S: -2.08
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4