(4aR,7aS)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)pyrimidin-4-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 838675
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4Cc5c(C4)cccc5)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5O2S/c24-26(25)11-15-16(12-26)23(8-7-19-15)17-5-6-20-18(21-17)22-9-13-3-1-2-4-14(13)10-22/h1-6,15-16,19H,7-12H2/t15-,16+/m0/s1
• InChIKey: JUDIBKRWCHMYHP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(1,3-dihydro-2H-isoindol-2-yl)pyrimidin-4-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.083762
• LogD (pH = 7.4): 1.0535964
• Log P: 1.2587297
• 摩尔折射率: 100.7038 cm^3
• 极化性: 38.66504 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.88
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2