(4aS,8aR)-1-(3-aminopropyl)-6-(3-chlorobenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 546720
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(Cl)ccc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-15-4-1-3-13(11-15)18(24)21-10-7-16-14(12-21)5-6-17(23)22(16)9-2-8-20/h1,3-4,11,14,16H,2,5-10,12,20H2/t14-,16+/m0/s1
• InChIKey: BDXFYQWVYHLPOS-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3449957
• LogD (pH = 7.4): -1.6206856
• Log P: 0.66352415
• Molar Refractivity: 94.9122 cm^3
• Polarizability: 36.58024 Å^3
• Polar Surface Area: 66.64 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: 0.97
• LOG S: -2.58
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4