(4aS,8aR)-1-(2-aminoethyl)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 435797
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[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)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H21N5O2S/c17-4-6-21-13-3-5-19(9-11(13)1-2-14(21)22)15(23)12-10-20-7-8-24-16(20)18-12/h7-8,10-11,13H,1-6,9,17H2/t11-,13+/m0/s1
• InChIKey: SAMATOJOBDAAIX-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7348535
• LogD (pH = 7.4): -2.5348883
• Log P: -0.794625
• Molar Refractivity: 102.3244 cm^3
• Polarizability: 34.585 Å^3
• Polar Surface Area: 83.94 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: 0.43
• LOG S: -2.1
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 3