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

• ChemBase编号: 338613
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncon3)CCN2Cc2cnccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cccnc1)Cc1nocn1
• InChI: InChI=1S/C15H19N5O3S/c21-24(22)9-13-14(10-24)20(8-15-17-11-23-18-15)5-4-19(13)7-12-2-1-3-16-6-12/h1-3,6,11,13-14H,4-5,7-10H2/t13-,14+/m1/s1
• InChIKey: SQCWDKGYIZWKID-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,2,4-oxadiazol-3-ylmethyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,2,4-oxadiazol-3-ylmethyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1,2,4-oxadiazol-3-ylmethyl)-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.84649324
• LogD (pH = 7.4): -0.6833039
• Log P: -0.68077296
• 摩尔折射率: 88.1755 cm^3
• 极化性: 34.702766 Å^3
• 极化表面积: 92.43 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: 8
• 质子供体: 0
• Log P: -1.15
• LOG S: 0.46
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4