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

• ChemBase编号: 737240
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H25N5O4S/c1-19(2)16-17-6-12(7-18-16)8-20-4-5-21(15(22)9-25-3)14-11-26(23,24)10-13(14)20/h6-7,13-14H,4-5,8-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AKDXHLUPRONNOL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.5546976
• LogD (pH = 7.4): -1.5424135
• Log P: -1.5422546
• 摩尔折射率: 97.3565 cm^3
• 极化性: 38.022503 Å^3
• 极化表面积: 95.94 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: 7
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.69
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5