(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 692682
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1([C@H]2[C@H](CN(C(=O)C(OC)(C)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: COC(C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-19(2,26-3)18(25)22-11-7-16-15(13-22)5-6-17(24)23(16)10-4-9-21-12-8-20-14-21/h8,12,14-16H,4-7,9-11,13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: OJHGMDFHWGECOP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(2-methoxy-2-methylpropanoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79621214
• LogD (pH = 7.4): -0.33204085
• Log P: -0.26337564
• Molar Refractivity: 99.0882 cm^3
• Polarizability: 38.289085 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.46
• LOG S: -2.24
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6