(4aR,7aS)-1-(2-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 507001
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4nc(no4)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: Cc1noc(n1)CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H21N7O3S/c1-10-18-14(25-20-10)7-21(2)15-17-4-3-13(19-15)22-6-5-16-11-8-26(23,24)9-12(11)22/h3-4,11-12,16H,5-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: DCWNLPWVVDJGKI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.1841636
• LogD (pH = 7.4): -0.0806569
• Log P: 0.13553856
• 摩尔折射率: 96.7167 cm^3
• 极化性: 36.404907 Å^3
• 极化表面积: 117.35 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: 8
• 质子供体: 1
• Log P: -0.54
• LOG S: -1.81
• 极化表面积: 117.35 Å^2
• 可自由旋转的化学键: 4