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

• ChemBase编号: 669663
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)CCOC)CCN2CC(C)C)C1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C18H30N4O3S/c1-14(2)10-21-5-6-22(17-13-26(23,24)12-16(17)21)11-15-8-19-18(20-9-15)4-7-25-3/h8-9,14,16-17H,4-7,10-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: HJMPBNKMIKXIFU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.86347836
• LogD (pH = 7.4): 0.2587909
• Log P: 0.3328242
• 摩尔折射率: 101.7787 cm^3
• 极化性: 40.72042 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.5
• LOG S: -0.55
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7