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

• ChemBase编号: 562121
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(C#N)ccc3)CCN2CC2CC2)C1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H23N3O2S/c19-9-15-2-1-3-16(8-15)11-21-7-6-20(10-14-4-5-14)17-12-24(22,23)13-18(17)21/h1-3,8,14,17-18H,4-7,10-13H2/t17-,18+/m1/s1
• InChIKey: ZWZIQERAKUEWMH-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.027734201
• LogD (pH = 7.4): 1.1025485
• Log P: 1.1783266
• 摩尔折射率: 93.2566 cm^3
• 极化性: 37.453186 Å^3
• 极化表面积: 64.41 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.56
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4