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

• ChemBase编号: 314784
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(ncc3)C(C)C)CCN2CC2CC2)C1
• Canonical SMILES: CC(c1nccc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C18H28N4O2S/c1-13(2)18-19-6-5-15(20-18)10-22-8-7-21(9-14-3-4-14)16-11-25(23,24)12-17(16)22/h5-6,13-14,16-17H,3-4,7-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: BGZSXDUHVVMGMQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-isopropylpyrimidin-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(2-isopropyl-4-pyrimidinyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21405901
• LogD (pH = 7.4): 1.1954831
• Log P: 1.2459214
• 摩尔折射率: 97.5029 cm^3
• 极化性: 39.28905 Å^3
• 极化表面积: 66.4 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: 0
• Log P: -0.14
• LOG S: -0.73
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5