(4aR,7aS)-1-(2-methoxyethyl)-4-(4-methylpiperazine-1-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 619454
• 分子式: C15H28N4O4S
• 平均质量: 360.47222
• 单一同位素质量: 360.1831264
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCN(CC3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H28N4O4S/c1-16-3-5-18(6-4-16)15(20)19-8-7-17(9-10-23-2)13-11-24(21,22)12-14(13)19/h13-14H,3-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: AMGYCLBTBGIXMT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(4-methylpiperazine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(4-methylpiperazine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(4-methylpiperazin-1-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4265552
• LogD (pH = 7.4): -2.0485568
• Log P: -2.041975
• 摩尔折射率: 90.8153 cm^3
• 极化性: 36.516766 Å^3
• 极化表面积: 73.4 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: 6
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.34
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3