1-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 500780
• 分子式: C13H21N3O5S
• 平均质量: 331.38794
• 单一同位素质量: 331.12019179
• SMILES: C1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCO)(CC1)C(=O)N
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C13H21N3O5S/c14-11(18)13(1-2-13)12(19)16-4-3-15(5-6-17)9-7-22(20,21)8-10(9)16/h9-10,17H,1-8H2,(H2,14,18)/t9-,10+/m1/s1
• InChIKey: DKWVDWKNHJPFPC-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.229812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9938447
• LogD (pH = 7.4): -2.9263985
• Log P: -2.9254673
• 摩尔折射率: 76.9835 cm^3
• 极化性: 31.405272 Å^3
• 极化表面积: 121.01 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: 2
• Log P: -2.76
• LOG S: -0.57
• 极化表面积: 121.01 Å^2
• 可自由旋转的化学键: 4