3-[(4aR,7aS)-4-[2-(tert-butylcarbamoyl)ethyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 725922
• 分子式: C16H29N3O5S
• 平均质量: 375.48356
• 单一同位素质量: 375.18279204
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2CCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C16H29N3O5S/c1-16(2,3)17-14(20)4-6-18-8-9-19(7-5-15(21)22)13-11-25(23,24)10-12(13)18/h12-13H,4-11H2,1-3H3,(H,17,20)(H,21,22)/t12-,13+/m0/s1
• InChIKey: PEFRBHYBSBUVBO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[2-(tert-butylcarbamoyl)ethyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-[2-(tert-butylcarbamoyl)ethyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-[3-(tert-butylamino)-3-oxopropyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.380612
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8758123
• LogD (pH = 7.4): -4.415401
• Log P: -3.867799
• 摩尔折射率: 93.0729 cm^3
• 极化性: 37.784496 Å^3
• 极化表面积: 107.02 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: 2
• Log P: -1.18
• LOG S: -2.24
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 7