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

• ChemBase编号: 569361
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ccc3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn1C
• InChI: InChI=1S/C15H23N3O3S/c1-3-6-17-8-9-18(14-11-22(20,21)10-13(14)17)15(19)12-5-4-7-16(12)2/h4-5,7,13-14H,3,6,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: GOMFFGMJEZHDKL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-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): -0.24746884
• LogD (pH = 7.4): -0.0030642923
• Log P: 0.0011404176
• 摩尔折射率: 84.7277 cm^3
• 极化性: 33.49208 Å^3
• 极化表面积: 62.62 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: 0
• Log P: -0.61
• LOG S: -2.36
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3