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

• ChemBase编号: 468269
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(nccc3)N)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1N
• InChI: InChI=1S/C16H25N5O3S/c1-19(2)15(22)9-21-7-6-20(8-12-4-3-5-18-16(12)17)13-10-25(23,24)11-14(13)21/h3-5,13-14H,6-11H2,1-2H3,(H2,17,18)/t13-,14+/m0/s1
• InChIKey: QBQLCFGLCJWSNA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2335572
• LogD (pH = 7.4): -1.8006351
• Log P: -1.792095
• 摩尔折射率: 96.1502 cm^3
• 极化性: 37.84571 Å^3
• 极化表面积: 99.84 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: -1.52
• LOG S: -1.89
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4