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

• ChemBase ID: 433159
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1(nc(cc(n1)OC)OC)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C17H27N5O3/c1-18-7-9-22-13-6-8-21(11-12(13)4-5-16(22)23)17-19-14(24-2)10-15(20-17)25-3/h10,12-13,18H,4-9,11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: LUPDZKHWGPCBLI-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3361363
• LogD (pH = 7.4): -1.2587223
• Log P: 0.87099975
• Molar Refractivity: 95.7371 cm^3
• Polarizability: 36.296417 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -3.75
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 6