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

• ChemBase编号: 521787
• 分子式: C18H29N3O2S2
• 平均质量: 383.57176
• 单一同位素质量: 383.17011918
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc4c(s3)CCCC4)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H29N3O2S2/c1-13(2)9-20-7-8-21(16-12-25(22,23)11-15(16)20)10-18-19-14-5-3-4-6-17(14)24-18/h13,15-16H,3-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: RSGBARGBPJNVLM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-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-methylpropyl)-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-isobutyl-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): 1.0355619
• LogD (pH = 7.4): 1.9361215
• Log P: 1.9765251
• 摩尔折射率: 100.8691 cm^3
• 极化性: 40.622288 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.91
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4