(4aS,7aR)-N,N-dimethyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-sulfonamide

• ChemBase编号: 538070
• 分子式: C13H23N5O4S2
• 平均质量: 377.48282
• 单一同位素质量: 377.11914624
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(Cc3c(nc[nH]3)C)CC1)CS(=O)(=O)C2)N(C)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H23N5O4S2/c1-10-11(15-9-14-10)6-17-4-5-18(24(21,22)16(2)3)13-8-23(19,20)7-12(13)17/h9,12-13H,4-8H2,1-3H3,(H,14,15)/t12-,13+/m1/s1
• InChIKey: UCZQWMYLWMZGOZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N,N-dimethyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• IUPAC传统名: (4aS,7aR)-N,N-dimethyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• 别名: (4aS*,7aR*)-N,N-dimethyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-sulfonamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.573392
• LogD (pH = 7.4): -2.8570805
• Log P: -2.8122149
• 摩尔折射率: 89.4571 cm^3
• 极化性: 36.69462 Å^3
• 极化表面积: 106.68 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: 6
• 质子供体: 1
• Log P: -2.5
• LOG S: -0.12
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 2