(4aR,7aS)-1-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 723205
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3scc4c3CCCC4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C16H22N2O3S2/c1-17-6-7-18(14-10-23(20,21)9-13(14)17)16(19)15-12-5-3-2-4-11(12)8-22-15/h8,13-14H,2-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: VTMNDCGWCPSPGR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.212067
• LogD (pH = 7.4): 1.2626991
• Log P: 1.2633843
• 摩尔折射率: 90.2942 cm^3
• 极化性: 35.5037 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1