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

• ChemBase ID: 684362
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)oc2c(c1)cccc2
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H25N3O3/c21-9-3-10-23-16-8-11-22(13-15(16)6-7-19(23)24)20(25)18-12-14-4-1-2-5-17(14)26-18/h1-2,4-5,12,15-16H,3,6-11,13,21H2/t15-,16+/m0/s1
• InChIKey: RLGWRZYVOGALFV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8699157
• LogD (pH = 7.4): -2.1456058
• Log P: 0.138604
• Molar Refractivity: 98.826 cm^3
• Polarizability: 39.08004 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.32
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4