(4aS,7aR)-N-(2-chlorophenyl)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 706877
• 分子式: C17H22ClN3O3S
• 平均质量: 383.89288
• 单一同位素质量: 383.10704026
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(Cl)cccc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Nc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3S/c18-13-3-1-2-4-14(13)19-17(22)21-8-7-20(9-12-5-6-12)15-10-25(23,24)11-16(15)21/h1-4,12,15-16H,5-11H2,(H,19,22)/t15-,16+/m1/s1
• InChIKey: DSCVOACJBIDXSP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-(2-chlorophenyl)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-(2-chlorophenyl)-4-(cyclopropylmethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(2-chlorophenyl)-4-(cyclopropylmethyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.034438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97723985
• LogD (pH = 7.4): 1.3294058
• Log P: 1.3363953
• 摩尔折射率: 97.1302 cm^3
• 极化性: 38.376923 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3