(4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 443792
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3n(ccc3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H23N3O4S/c1-18-6-2-3-13(18)16(21)17(22)20-8-7-19(9-12-4-5-12)14-10-25(23,24)11-15(14)20/h2-3,6,12,14-15H,4-5,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: OQOUXMSAIHUVLS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32442537
• LogD (pH = 7.4): -0.23915687
• Log P: -0.2379539
• 摩尔折射率: 92.3386 cm^3
• 极化性: 36.743057 Å^3
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.44
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 4