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

• ChemBase ID: 826527
• Molecular Formular: C19H33N3O2
• Molecular Mass: 335.48422
• Monoisotopic Mass: 335.25727731
• SMILES: N1(C(=O)C2(C)CCCCC2)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)C1(C)CCCCC1
• InChI: InChI=1S/C19H33N3O2/c1-19(9-4-3-5-10-19)18(24)21-12-8-16-15(14-21)6-7-17(23)22(16)13-11-20-2/h15-16,20H,3-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CSCWYHLMGNKYRP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9332848
• LogD (pH = 7.4): -0.88193697
• Log P: 1.2474422
• Molar Refractivity: 95.0493 cm^3
• Polarizability: 37.481728 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: 2.08
• LOG S: -3.42
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4