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

• ChemBase编号: 652348
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccn1)C1CCC1
• InChI: InChI=1S/C17H23N3O3S/c21-17(13-4-3-5-13)20-9-8-19(10-14-6-1-2-7-18-14)15-11-24(22,23)12-16(15)20/h1-2,6-7,13,15-16H,3-5,8-12H2/t15-,16+/m0/s1
• InChIKey: IYIYVKYPEZHZDC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-pyridinylmethyl)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): -0.16783443
• LogD (pH = 7.4): -0.14360647
• Log P: -0.14328821
• 摩尔折射率: 89.1853 cm^3
• 极化性: 36.277798 Å^3
• 极化表面积: 70.58 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: 0.02
• LOG S: -1.77
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3