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

• ChemBase编号: 382560
• 分子式: C15H21N7O2S2
• 平均质量: 395.50294
• 单一同位素质量: 395.11981495
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCCc3nc(sc3)N)CCN[C@H]2C1
• Canonical SMILES: Nc1scc(n1)CCNc1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H21N7O2S2/c16-14-20-10(7-25-14)1-3-18-15-19-4-2-13(21-15)22-6-5-17-11-8-26(23,24)9-12(11)22/h2,4,7,11-12,17H,1,3,5-6,8-9H2,(H2,16,20)(H,18,19,21)/t11-,12+/m0/s1
• InChIKey: KNOBZVPPDOVWHB-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.707113
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.833339
• LogD (pH = 7.4): -0.59576046
• Log P: -0.29516184
• 摩尔折射率: 101.4737 cm^3
• 极化性: 38.334423 Å^3
• 极化表面积: 126.13 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: 3
• Log P: -1.54
• LOG S: 0.24
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 5