(4aR,7aS)-1-cyclobutanecarbonyl-4-(quinolin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 794477
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccnc2c1cccc2)C1CCC1
• InChI: InChI=1S/C21H25N3O3S/c25-21(15-4-3-5-15)24-11-10-23(19-13-28(26,27)14-20(19)24)12-16-8-9-22-18-7-2-1-6-17(16)18/h1-2,6-9,15,19-20H,3-5,10-14H2/t19-,20+/m0/s1
• InChIKey: YQHNMQAOYNZHCP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(quinolin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(quinolin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(cyclobutylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9314972
• LogD (pH = 7.4): 1.1470044
• Log P: 1.1505669
• 摩尔折射率: 105.7857 cm^3
• 极化性: 43.756992 Å^3
• 极化表面积: 70.58 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: 1.38
• LOG S: -3.29
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3