(4aR,7aS)-1-methyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 332671
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C17H27N3O2S2/c1-18-8-9-20(17-13-24(21,22)12-16(17)18)11-15-5-4-14(23-15)10-19-6-2-3-7-19/h4-5,16-17H,2-3,6-13H2,1H3/t16-,17+/m1/s1
• InChIKey: XMQKFUQYYDGNIB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6697812
• LogD (pH = 7.4): 0.48631904
• Log P: 0.93416816
• 摩尔折射率: 98.3507 cm^3
• 极化性: 39.494785 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -0.89
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4