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

• ChemBase编号: 447471
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC3CC3)CCN2Cc2cnccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C16H23N3O2S/c20-22(21)11-15-16(12-22)19(10-14-2-1-5-17-8-14)7-6-18(15)9-13-3-4-13/h1-2,5,8,13,15-16H,3-4,6-7,9-12H2/t15-,16+/m0/s1
• InChIKey: IFNDMUAYTVUCAN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(cyclopropylmethyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(cyclopropylmethyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclopropylmethyl)-4-(3-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): -1.06062
• LogD (pH = 7.4): 0.03612261
• Log P: 0.104557954
• 摩尔折射率: 85.3781 cm^3
• 极化性: 34.72683 Å^3
• 极化表面积: 53.51 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: -0.25
• LOG S: 0.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4