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

• ChemBase编号: 783233
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCc3oc4c(c3)cccc4)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)NCCN2c1ccnc(n1)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H21N5O3S/c25-28(26)11-15-16(12-28)24(8-7-20-15)18-5-6-21-19(23-18)22-10-14-9-13-3-1-2-4-17(13)27-14/h1-6,9,15-16,20H,7-8,10-12H2,(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: HJDIYABVTMPNKJ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -1.4
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.4821746
• LogD (pH = 7.4): 0.67673403
• Log P: 0.95136124
• 摩尔折射率: 106.633 cm^3
• 极化性: 41.924343 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.898837
• 质子受体: 7