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

• ChemBase编号: 387608
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: C1(C(C1(C)C)(C)C)C(=O)N1[C@@H]2[C@H](N(CC1)Cc1ncccc1)CS(=O)(=O)C2
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C20H29N3O3S/c1-19(2)17(20(19,3)4)18(24)23-10-9-22(11-14-7-5-6-8-21-14)15-12-27(25,26)13-16(15)23/h5-8,15-17H,9-13H2,1-4H3/t15-,16+/m1/s1
• InChIKey: LTODNMVNSHAWJR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-pyridinylmethyl)-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]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): 0.56172574
• LogD (pH = 7.4): 0.5859572
• Log P: 0.5862756
• 摩尔折射率: 102.6317 cm^3
• 极化性: 41.786816 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: 1.52
• LOG S: -2.05
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3