(4aR,8aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 556172
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(nsn2)cc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H22N4O3S2/c1-25(22,23)20-7-5-16(21)4-6-19(10-13(16)11-20)9-12-2-3-14-15(8-12)18-24-17-14/h2-3,8,13,21H,4-7,9-11H2,1H3/t13-,16-/m1/s1
• InChIKey: PFKSRBJEMZJMHI-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(2,1,3-benzothiadiazol-5-ylmethyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8281108
• LogD (pH = 7.4): -0.30987903
• Log P: -0.07706149
• Molar Refractivity: 97.1767 cm^3
• Polarizability: 39.238514 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -1.44
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2