(3S,9aR)-3-(4-aminobutyl)-8-(2,5-dimethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 484747
• Molecular Formular: C19H28N4O4S
• Molecular Mass: 408.51502
• Monoisotopic Mass: 408.1831264
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CCCCN)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C19H28N4O4S/c1-13-6-7-14(2)17(11-13)28(26,27)22-9-10-23-16(12-22)18(24)21-15(19(23)25)5-3-4-8-20/h6-7,11,15-16H,3-5,8-10,12,20H2,1-2H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: JMSLBAQWOBNFHU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-(4-aminobutyl)-8-(2,5-dimethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-(4-aminobutyl)-8-(2,5-dimethylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(4-aminobutyl)-8-[(2,5-dimethylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.030114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6512744
• LogD (pH = 7.4): -2.2211676
• Log P: 0.015834885
• Molar Refractivity: 106.2088 cm^3
• Polarizability: 41.92791 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.67
• LOG S: -0.3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5