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

• ChemBase编号: 454583
• 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]2N(C(=O)C3CC3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)C1CC1
• InChI: InChI=1S/C16H21N3O3S/c20-16(13-3-4-13)19-7-6-18(9-12-2-1-5-17-8-12)14-10-23(21,22)11-15(14)19/h1-2,5,8,13-15H,3-4,6-7,9-11H2/t14-,15+/m1/s1
• InChIKey: WBYXGNFAJXLHBP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-cyclopropanecarbonyl-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-cyclopropanecarbonyl-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclopropylcarbonyl)-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71332943
• LogD (pH = 7.4): -0.6699112
• Log P: -0.66932875
• 摩尔折射率: 85.1065 cm^3
• 极化性: 34.44257 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: -0.54
• LOG S: -1.2
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3