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

• ChemBase编号: 840234
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)[C@H](CC)C)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H27N3O4S/c1-5-13(3)17-19(24)22-9-8-21(11-15(22)18(23)20-17)27(25,26)16-10-12(2)6-7-14(16)4/h6-7,10,13,15,17H,5,8-9,11H2,1-4H3,(H,20,23)/t13-,15+,17-/m0/s1
• InChIKey: LIIYDRCUYFUQPG-LXZKKBNFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2,5-dimethylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2,5-dimethylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(2,5-dimethylphenyl)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: 10.856084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.836314
• LogD (pH = 7.4): 1.836181
• Log P: 1.8363156
• 摩尔折射率: 102.4932 cm^3
• 极化性: 40.398426 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: 3.42
• LOG S: -1.66
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2