(3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 589286
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)[C@H](CC)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H25N3O4S/c1-4-13(3)16-18(23)21-10-9-20(11-15(21)17(22)19-16)26(24,25)14-7-5-12(2)6-8-14/h5-8,13,15-16H,4,9-11H2,1-3H3,(H,19,22)/t13-,15+,16-/m0/s1
• InChIKey: BQGWAWOLOSGPHY-IMJJTQAJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-methylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(4-methylphenyl)sulfonyl]-3-[(1S)-1-methylpropyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.645689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3228915
• LogD (pH = 7.4): 1.3226757
• Log P: 1.3228942
• 摩尔折射率: 97.452 cm^3
• 极化性: 38.63904 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -1.62
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2