2-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile

• ChemBase编号: 646464
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(C#N)cccc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C17H21N3O4S/c1-24-9-8-19-6-7-20(16-12-25(22,23)11-15(16)19)17(21)14-5-3-2-4-13(14)10-18/h2-5,15-16H,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: UAJRATFBWSGSDQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• 别名: 2-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35645312
• LogD (pH = 7.4): -0.29349527
• Log P: -0.29263055
• 摩尔折射率: 92.6872 cm^3
• 极化性: 36.563347 Å^3
• 极化表面积: 90.71 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: -1.34
• LOG S: -2.28
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 4