2-[(4aR,7aS)-4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 754788
• 分子式: C15H24ClN5O3S
• 平均质量: 389.90076
• 单一同位素质量: 389.12883833
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCn1ncc(c1)Cl)CCN2CC(=O)N(C)C
• Canonical SMILES: Clc1cnn(c1)CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C15H24ClN5O3S/c1-18(2)15(22)9-20-4-3-19(5-6-21-8-12(16)7-17-21)13-10-25(23,24)11-14(13)20/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: COGHTWMNTHGRBX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-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-(4-chloropyrazol-1-yl)ethyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6,6-dioxidohexahydrothieno[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): -1.3729473
• LogD (pH = 7.4): -1.2329137
• Log P: -1.2308016
• 摩尔折射率: 106.4778 cm^3
• 极化性: 38.14764 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -0.32
• LOG S: -3.08
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5