(4aS,8aR)-1-(2-aminoethyl)-6-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 459914
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1(c2nccs2)c(CN2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)ccc1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H25N5OS/c19-6-10-23-16-5-9-21(12-14(16)3-4-17(23)24)13-15-2-1-8-22(15)18-20-7-11-25-18/h1-2,7-8,11,14,16H,3-6,9-10,12-13,19H2/t14-,16+/m0/s1
• InChIKey: XDKSSSMBXINAOV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.795118
• LogD (pH = 7.4): -1.8235765
• Log P: 0.8674866
• Molar Refractivity: 109.2245 cm^3
• Polarizability: 38.481632 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.14
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5