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

• ChemBase编号: 403516
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC3CC3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C17H23N3O3S/c21-17(8-13-3-4-13)20-7-6-19(10-14-2-1-5-18-9-14)15-11-24(22,23)12-16(15)20/h1-2,5,9,13,15-16H,3-4,6-8,10-12H2/t15-,16+/m1/s1
• InChIKey: DYOQCDOLWBHBAF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(cyclopropylacetyl)-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• Log P: -0.01
• LOG S: -1.75
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 89.6816 cm^3
• 极化性: 36.27698 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52847046
• LogD (pH = 7.4): -0.48136204
• Log P: -0.4807273