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

• ChemBase编号: 544590
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCCc3occc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)NCCc1ccco1
• InChI: InChI=1S/C16H21N5O3S/c22-25(23)10-13-14(11-25)21(8-7-17-13)15-4-6-19-16(20-15)18-5-3-12-2-1-9-24-12/h1-2,4,6,9,13-14,17H,3,5,7-8,10-11H2,(H,18,19,20)/t13-,14+/m0/s1
• InChIKey: NMOPVXFLHSQUAL-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.712767
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.462954
• LogD (pH = 7.4): -0.3069318
• Log P: -0.0075569185
• 摩尔折射率: 95.1707 cm^3
• 极化性: 36.24551 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -0.38
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5