(4aS,8aR)-6-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 397680
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C20H31N5O/c1-14-12-17(15-4-3-5-15)23-20(22-14)24-10-8-18-16(13-24)6-7-19(26)25(18)11-9-21-2/h12,15-16,18,21H,3-11,13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YANCMUPILUEFKV-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7545805
• LogD (pH = 7.4): -0.64563406
• Log P: 1.4845325
• Molar Refractivity: 103.3669 cm^3
• Polarizability: 39.536278 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.09
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5