3-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-tert-butylpropanamide

• ChemBase编号: 704292
• 分子式: C16H31N3O4S
• 平均质量: 361.50004
• 单一同位素质量: 361.20352749
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCC(=O)NC(C)(C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC(=O)NC(C)(C)C
• InChI: InChI=1S/C16H31N3O4S/c1-16(2,3)17-15(20)5-6-18-7-8-19(9-10-23-4)14-12-24(21,22)11-13(14)18/h13-14H,5-12H2,1-4H3,(H,17,20)/t13-,14+/m0/s1
• InChIKey: SUWDZEYDXNXCEX-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.09

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.341579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9822632
• LogD (pH = 7.4): -1.0842429
• Log P: -1.0441064
• 摩尔折射率: 93.3324 cm^3
• 极化性: 37.910408 Å^3
• 极化表面积: 78.95 Å^2