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

• ChemBase ID: 521234
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(c(nc(n1)C)C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H29N5O/c1-12-13(2)20-14(3)21-18(12)22-9-7-16-15(11-22)5-6-17(24)23(16)10-8-19-4/h15-16,19H,5-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: DNRLYUCVWCOGIG-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(trimethylpyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(trimethylpyrimidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(2,5,6-trimethylpyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.297167
• LogD (pH = 7.4): -0.96710134
• Log P: 1.2640076
• Molar Refractivity: 96.8083 cm^3
• Polarizability: 36.504528 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.91
• LOG S: -2.39
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4