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

• ChemBase ID: 333177
• Molecular Formular: C16H22F3N5O
• Molecular Mass: 357.3739896
• Monoisotopic Mass: 357.17764501
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nc(C(F)(F)F)ccn1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5O/c1-20-7-9-24-12-5-8-23(10-11(12)2-3-14(24)25)15-21-6-4-13(22-15)16(17,18)19/h4,6,11-12,20H,2-3,5,7-10H2,1H3/t11-,12+/m0/s1
• InChIKey: UJVHSDWEYYUMSA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.34

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9200919
• LogD (pH = 7.4): -0.8682593
• Log P: 1.261126
• Molar Refractivity: 87.7854 cm^3
• Polarizability: 32.39243 Å^3
• Polar Surface Area: 61.36 Å^2