(4aS,8aR)-6-(3-chloro-5-fluorobenzoyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 480478
• Molecular Formular: C18H23ClFN3O2
• Molecular Mass: 367.8455232
• Monoisotopic Mass: 367.14628289
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H23ClFN3O2/c1-21-5-7-23-16-4-6-22(11-12(16)2-3-17(23)24)18(25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7,11H2,1H3/t12-,16+/m0/s1
• InChIKey: FNXHVDHFCRNCIH-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0018704
• LogD (pH = 7.4): -0.9505323
• Log P: 1.1788467
• Molar Refractivity: 95.0378 cm^3
• Polarizability: 36.305866 Å^3
• Polar Surface Area: 52.65 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: 0.8
• LOG S: -2.56
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4