(4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 422604
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)c(oc(c1)C)C
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C16H24N2O4S/c1-4-5-17-6-7-18(15-10-23(20,21)9-14(15)17)16(19)13-8-11(2)22-12(13)3/h8,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: QWBWYKMYBYFGPC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,5-dimethylfuran-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,5-dimethyl-3-furoyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12899564
• LogD (pH = 7.4): 0.31399605
• Log P: 0.31694728
• 摩尔折射率: 88.0075 cm^3
• 极化性: 34.444138 Å^3
• 极化表面积: 70.83 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: 1.49
• LOG S: -2.96
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3