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

• ChemBase编号: 379630
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(C(=O)c4ncccc4)CC2)CS(=O)(=O)C3)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H20N4O5S/c18-15(23)17(4-5-17)16(24)21-8-7-20(12-9-27(25,26)10-13(12)21)14(22)11-3-1-2-6-19-11/h1-3,6,12-13H,4-5,7-10H2,(H2,18,23)/t12-,13+/m1/s1
• InChIKey: DCXBPWCNWJEUPR-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9861336
• LogD (pH = 7.4): -1.9861187
• Log P: -1.9861184
• 摩尔折射率: 93.104 cm^3
• 极化性: 37.115715 Å^3
• 极化表面积: 130.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -3.26
• LOG S: -0.59
• 极化表面积: 130.74 Å^2
• 可自由旋转的化学键: 3