(4aR,7aS)-1-(2-methoxyethyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 495129
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c(s1)CCCC2)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H27N3O3S2/c1-23-9-8-19-6-7-20(15-12-25(21,22)11-14(15)19)10-17-18-13-4-2-3-5-16(13)24-17/h14-15H,2-12H2,1H3/t14-,15+/m1/s1
• InChIKey: PDVZMMSNSDKBIY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35053882
• LogD (pH = 7.4): 0.67894316
• Log P: 0.6852464
• 摩尔折射率: 98.1684 cm^3
• 极化性: 39.507442 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.51
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5