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

• ChemBase编号: 493698
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(C#N)cccc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H21N3O3S/c19-9-14-3-1-2-4-15(14)18(22)21-8-7-20(10-13-5-6-13)16-11-25(23,24)12-17(16)21/h1-4,13,16-17H,5-8,10-12H2/t16-,17+/m1/s1
• InChIKey: QFHDZLCTJIDTCA-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25866157
• LogD (pH = 7.4): 0.53008664
• Log P: 0.53492224
• 摩尔折射率: 93.5857 cm^3
• 极化性: 36.95528 Å^3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.23
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3