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

• ChemBase ID: 732935
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C20H25N3O3/c1-13-10-16-11-14(2-4-18(16)26-13)20(25)22-8-6-17-15(12-22)3-5-19(24)23(17)9-7-21/h2,4,10-11,15,17H,3,5-9,12,21H2,1H3/t15-,17+/m0/s1
• InChIKey: KVNBJGOVEQYZOB-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5819926
• LogD (pH = 7.4): -1.3820585
• Log P: 0.35820445
• Molar Refractivity: 99.2328 cm^3
• Polarizability: 38.9928 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: 0.87
• LOG S: -2.54
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3