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

• ChemBase编号: 639282
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4Cc5c(CC4)cccc5)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N5O2S/c25-27(26)12-16-17(13-27)24(10-8-20-16)18-5-7-21-19(22-18)23-9-6-14-3-1-2-4-15(14)11-23/h1-5,7,16-17,20H,6,8-13H2/t16-,17+/m0/s1
• InChIKey: PEIQISBRMQRRHC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.81577903
• LogD (pH = 7.4): 1.3299035
• Log P: 1.5473909
• 摩尔折射率: 105.4588 cm^3
• 极化性: 40.429478 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
• 质子受体: 7

Provided by Chembridge

• 质子供体: 1
• Log P: 1.65
• LOG S: -2.41
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5