(4aR,7aS)-1-(2-methylpropanoyl)-4-(quinolin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 627186
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(n1)cccc2)C(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-14(2)20(24)23-10-9-22(18-12-27(25,26)13-19(18)23)11-16-8-7-15-5-3-4-6-17(15)21-16/h3-8,14,18-19H,9-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: RMOWWIGRXIBPNX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(quinolin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(quinolin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-isobutyryl-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): 1.2310983
• LogD (pH = 7.4): 1.2509372
• Log P: 1.2511961
• 摩尔折射率: 102.4647 cm^3
• 极化性: 42.64436 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: 1.33
• LOG S: -3.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3