(4aS,8aR)-1-(2-aminoethyl)-6-(5-methyl-1-benzofuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 829986
• 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)CCN)CC2)oc2c(c1)cc(cc2)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H25N3O3/c1-13-2-4-17-15(10-13)11-18(26-17)20(25)22-8-6-16-14(12-22)3-5-19(24)23(16)9-7-21/h2,4,10-11,14,16H,3,5-9,12,21H2,1H3/t14-,16+/m0/s1
• InChIKey: SUDBZDIMBGAIPH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(5-methyl-1-benzofuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(5-methyl-1-benzofuran-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(5-methyl-1-benzofuran-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3481312
• LogD (pH = 7.4): -1.1481973
• Log P: 0.59206563
• Molar Refractivity: 99.0018 cm^3
• Polarizability: 39.00167 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.22
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3