(4aS,8aR)-6-[4-(aminomethyl)benzoyl]-1-(3-aminopropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 862222
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(cc3)CN)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)CN
• InChI: InChI=1S/C19H28N4O2/c20-9-1-10-23-17-8-11-22(13-16(17)6-7-18(23)24)19(25)15-4-2-14(12-21)3-5-15/h2-5,16-17H,1,6-13,20-21H2/t16-,17+/m0/s1
• InChIKey: MYWHXWJASPWHGC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.798097
• LogD (pH = 7.4): -5.042447
• Log P: -0.8147521
• Molar Refractivity: 98.5808 cm^3
• Polarizability: 38.058254 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.95
• LOG S: -2.21
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 5