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

• ChemBase编号: 834201
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CC(CC4)(CC)CC)ncc3)CCN[C@H]2C1
• Canonical SMILES: CCC1(CC)CCN(C1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H29N5O2S/c1-3-18(4-2)6-9-22(13-18)17-20-7-5-16(21-17)23-10-8-19-14-11-26(24,25)12-15(14)23/h5,7,14-15,19H,3-4,6,8-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SCPZCUNHGNRQSI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(3,3-diethylpyrrolidin-1-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(3,3-diethylpyrrolidin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2-(3,3-diethylpyrrolidin-1-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): -0.56213254
• LogD (pH = 7.4): 1.5899693
• Log P: 1.8209378
• 摩尔折射率: 103.1493 cm^3
• 极化性: 40.131367 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.92
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4