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

• ChemBase编号: 633782
• 分子式: C15H23N3O2S2
• 平均质量: 341.49202
• 单一同位素质量: 341.12316899
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H23N3O2S2/c1-17-6-7-18(13-10-22(19,20)9-12(13)17)8-15-16-11-4-2-3-5-14(11)21-15/h12-13H,2-10H2,1H3/t12-,13+/m1/s1
• InChIKey: DMTMIOYDVJSAOQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-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-methyl-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-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3740224
• LogD (pH = 7.4): 0.7252715
• Log P: 0.7322219
• 摩尔折射率: 87.1249 cm^3
• 极化性: 35.11722 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2