2-[(4aR,7aS)-6,6-dioxo-4-(1,3-thiazol-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 494021
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncsc3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncsc1)C
• InChI: InChI=1S/C14H22N4O3S2/c1-16(2)14(19)6-18-4-3-17(5-11-7-22-10-15-11)12-8-23(20,21)9-13(12)18/h7,10,12-13H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: MKGPJKXAPGPEMY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(1,3-thiazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-6,6-dioxo-4-(1,3-thiazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(1,3-thiazol-4-ylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6589056
• LogD (pH = 7.4): -1.6004874
• Log P: -1.5996894
• 摩尔折射率: 87.9794 cm^3
• 极化性: 35.431034 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -1.7
• LOG S: -1.67
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4