(4aR,7aS)-1-cyclopropanecarbonyl-4-(furan-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 831311
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1occc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccco1)C1CC1
• InChI: InChI=1S/C15H20N2O4S/c18-15(11-3-4-11)17-6-5-16(8-12-2-1-7-21-12)13-9-22(19,20)10-14(13)17/h1-2,7,11,13-14H,3-6,8-10H2/t13-,14+/m0/s1
• InChIKey: YILXHGCTEBKWSK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(furan-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(furan-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(2-furylmethyl)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): -0.4321685
• LogD (pH = 7.4): -0.39194736
• Log P: -0.3914097
• 摩尔折射率: 79.6543 cm^3
• 极化性: 32.24743 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.97
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3