(4aR,7aS)-1-ethyl-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 677896
• 分子式: C16H29N3O3S2
• 平均质量: 375.54976
• 单一同位素质量: 375.1650338
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSCCN3CCCC3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C16H29N3O3S2/c1-2-18-7-8-19(15-13-24(21,22)12-14(15)18)16(20)11-23-10-9-17-5-3-4-6-17/h14-15H,2-13H2,1H3/t14-,15+/m1/s1
• InChIKey: KHMUKQKMBGQNGU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}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): -2.8816395
• LogD (pH = 7.4): -1.1603193
• Log P: -0.82078654
• 摩尔折射率: 98.2437 cm^3
• 极化性: 39.54132 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6