(4aR,7aS)-N,N-diethyl-4-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 530544
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(CC)CC)CCN([C@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: CCN(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C)CC
• InChI: InChI=1S/C17H27N5O3S/c1-4-20(5-2)17(23)22-7-6-21(10-14-8-18-13(3)19-9-14)15-11-26(24,25)12-16(15)22/h8-9,15-16H,4-7,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: VTMNHHNEZDXESQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-diethyl-4-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-diethyl-4-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-diethyl-4-[(2-methyl-5-pyrimidinyl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6515697
• LogD (pH = 7.4): -0.6391142
• Log P: -0.6389531
• 摩尔折射率: 99.1202 cm^3
• 极化性: 39.044846 Å^3
• 极化表面积: 86.71 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.15
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4