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

• ChemBase编号: 573471
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCN)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: NCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C15H23N3O4S/c1-11-2-3-12(22-11)8-17-6-7-18(15(19)4-5-16)14-10-23(20,21)9-13(14)17/h2-3,13-14H,4-10,16H2,1H3/t13-,14+/m1/s1
• InChIKey: CQASAOFBIPPIAK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5366235
• LogD (pH = 7.4): -2.9952903
• Log P: -1.6587617
• 摩尔折射率: 85.4639 cm^3
• 极化性: 34.417625 Å^3
• 极化表面积: 96.85 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: -0.37
• LOG S: -2.68
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4