4-{[(4aS,7aR)-4-(2-hydroxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 683541
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(C#N)cc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C16H21N3O3S/c17-9-13-1-3-14(4-2-13)10-19-6-5-18(7-8-20)15-11-23(21,22)12-16(15)19/h1-4,15-16,20H,5-8,10-12H2/t15-,16+/m1/s1
• InChIKey: HPFDWKSMJJOFSJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9079329
• LogD (pH = 7.4): -0.30913466
• Log P: -0.2923527
• 摩尔折射率: 87.6069 cm^3
• 极化性: 35.134903 Å^3
• 极化表面积: 84.64 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: -0.48
• LOG S: -0.49
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 4