N-{3-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-3-oxopropyl}acetamide

• ChemBase编号: 638702
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCNC(=O)C)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CC(=O)NCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C17H25N3O5S/c1-12-3-4-14(25-12)9-19-7-8-20(17(22)5-6-18-13(2)21)16-11-26(23,24)10-15(16)19/h3-4,15-16H,5-11H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: FPVDUQACYHOSBX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[(4aS,7aR)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.042677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9003961
• LogD (pH = 7.4): -1.8407314
• Log P: -1.839915
• 摩尔折射率: 94.9077 cm^3
• 极化性: 37.829315 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.66
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5