(4aR,7aS)-1-{2-[(cyclopentylmethyl)(methyl)amino]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 584800
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(CC4CCCC4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)CC1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-21(10-13-4-2-3-5-13)17-19-7-6-16(20-17)22-9-8-18-14-11-25(23,24)12-15(14)22/h6-7,13-15,18H,2-5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: UKWCQTRBIYKQCX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[(cyclopentylmethyl)(methyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[(cyclopentylmethyl)(methyl)amino]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-(cyclopentylmethyl)-4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.94583404
• LogD (pH = 7.4): 1.2099826
• Log P: 1.4527439
• 摩尔折射率: 98.6806 cm^3
• 极化性: 38.295784 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: 1.79
• LOG S: -2.38
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4