(4aS,8aR)-6-(6-aminopyrimidin-4-yl)-1-[2-(cyclohex-1-en-1-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 416582
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: N1([C@H]2[C@H](CN(c3cc(ncn3)N)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)c1ncnc(c1)N
• InChI: InChI=1S/C20H29N5O/c21-18-12-19(23-14-22-18)24-10-9-17-16(13-24)6-7-20(26)25(17)11-8-15-4-2-1-3-5-15/h4,12,14,16-17H,1-3,5-11,13H2,(H2,21,22,23)/t16-,17+/m0/s1
• InChIKey: KFMPDRFBNGZXLH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58076996
• LogD (pH = 7.4): 1.9019524
• Log P: 2.1183524
• Molar Refractivity: 106.1137 cm^3
• Polarizability: 39.05726 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.4
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4