(4aS,7aR)-1-(2-aminoacetyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 334216
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C14H20N4O3S/c15-6-14(19)18-5-4-17(8-11-2-1-3-16-7-11)12-9-22(20,21)10-13(12)18/h1-3,7,12-13H,4-6,8-10,15H2/t12-,13+/m1/s1
• InChIKey: SKHNWODLBYHRNY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-aminoacetyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-aminoacetyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-(3-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.589813
• LogD (pH = 7.4): -2.8708732
• Log P: -2.3732548
• 摩尔折射率: 81.067 cm^3
• 极化性: 33.022823 Å^3
• 极化表面积: 96.6 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: -1.65
• LOG S: -0.17
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3