1-{2-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 625630
• 分子式: C14H26N4O5S
• 平均质量: 362.44504
• 单一同位素质量: 362.16239095
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)N(C)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C14H26N4O5S/c1-16(2)14(20)15-8-13(19)18-5-4-17(6-7-23-3)11-9-24(21,22)10-12(11)18/h11-12H,4-10H2,1-3H3,(H,15,20)/t11-,12+/m1/s1
• InChIKey: XTPLFULPWSRDKN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.473343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.090777
• LogD (pH = 7.4): -2.9957347
• Log P: -2.9943779
• 摩尔折射率: 87.5687 cm^3
• 极化性: 35.163757 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -1.56
• LOG S: -1.82
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5