(4aS,8aR)-6-[3-(dimethylamino)benzoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 698528
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)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)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-21-10-12-24-18-9-11-23(14-16(18)7-8-19(24)25)20(26)15-5-4-6-17(13-15)22(2)3/h4-6,13,16,18,21H,7-12,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: YUXSZBABJAJOCF-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6478734
• LogD (pH = 7.4): -1.5893277
• Log P: 0.54014397
• Molar Refractivity: 104.4452 cm^3
• Polarizability: 39.518173 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.4
• LOG S: -2.15
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5