(4aS,7aR)-1-(1,3-benzothiazole-6-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 378440
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4scnc4cc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H21N3O3S2/c22-18(13-3-4-14-17(7-13)25-11-19-14)21-6-5-20(8-12-1-2-12)15-9-26(23,24)10-16(15)21/h3-4,7,11-12,15-16H,1-2,5-6,8-10H2/t15-,16+/m1/s1
• InChIKey: ABIIFBLIMXDLAE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1,3-benzothiazole-6-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1,3-benzothiazole-6-carbonyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-(cyclopropylmethyl)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): 0.5278846
• LogD (pH = 7.4): 0.8138604
• Log P: 0.819052
• 摩尔折射率: 98.9348 cm^3
• 极化性: 40.41462 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: 0.4
• LOG S: -2.4
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3