(9aR)-2-methyl-8-(naphthalene-2-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 368021
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)CN(C2=O)C)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H19N3O4S/c1-19-12-17(22)21-9-8-20(11-16(21)18(19)23)26(24,25)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16H,8-9,11-12H2,1H3/t16-/m1/s1
• InChIKey: WTQUJUZIAXLHEB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-2-methyl-8-(naphthalene-2-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-2-methyl-8-(naphthalene-2-sulfonyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-2-methyl-8-(2-naphthylsulfonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.017424
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.121797524
• LogD (pH = 7.4): 0.121797524
• Log P: 0.121797524
• 摩尔折射率: 95.6672 cm^3
• 极化性: 38.811916 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -0.09
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 1