(4aS,7aR)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 482548
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(c(cc3)c3ccccc3)C)CCN[C@@H]2C1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCN[C@H]2[C@@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H21N3O3S/c1-20-15(13-5-3-2-4-6-13)7-8-16(20)18(22)21-10-9-19-14-11-25(23,24)12-17(14)21/h2-8,14,17,19H,9-12H2,1H3/t14-,17+/m1/s1
• InChIKey: LBNOVXKEWPKBPJ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41854352
• LogD (pH = 7.4): 0.2830222
• Log P: 0.3059886
• 摩尔折射率: 95.1741 cm^3
• 极化性: 38.86139 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2