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

• ChemBase编号: 710088
• 分子式: C17H28N2O5S
• 平均质量: 372.47962
• 单一同位素质量: 372.17189301
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C17H28N2O5S/c1-16(2)14(17(16,3)4)15(22)19-8-7-18(6-5-13(20)21)11-9-25(23,24)10-12(11)19/h11-12,14H,5-10H2,1-4H3,(H,20,21)/t11-,12+/m1/s1
• InChIKey: FAAYLCMWPZUCFC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-6,6-dioxo-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-6,6-dioxo-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-6,6-dioxido-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.869966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5211468
• LogD (pH = 7.4): -3.657887
• Log P: -2.2486746
• 摩尔折射率: 91.4822 cm^3
• 极化性: 37.37147 Å^3
• 极化表面积: 94.99 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: 1
• Log P: 1.21
• LOG S: -2.95
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4