(4aS,7aR)-1-(2-aminoacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 426660
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: NCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C14H21N3O4S/c1-10-2-3-11(21-10)7-16-4-5-17(14(18)6-15)13-9-22(19,20)8-12(13)16/h2-3,12-13H,4-9,15H2,1H3/t12-,13+/m1/s1
• InChIKey: XGKOGLDKNCLGOP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-aminoacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-aminoacetyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1244483
• LogD (pH = 7.4): -2.3935645
• Log P: -1.8957745
• 摩尔折射率: 80.7645 cm^3
• 极化性: 32.58801 Å^3
• 极化表面积: 96.85 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: -0.54
• LOG S: -2.44
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 3