(4aR,7aS)-4-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 511247
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)N(C)C
• InChI: InChI=1S/C13H21N5O3S/c1-16(2)13(19)18-4-3-17(6-10-5-14-9-15-10)11-7-22(20,21)8-12(11)18/h5,9,11-12H,3-4,6-8H2,1-2H3,(H,14,15)/t11-,12+/m0/s1
• InChIKey: PEAVUELLNZZIIU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8065417
• LogD (pH = 7.4): -2.182234
• Log P: -2.154644
• 摩尔折射率: 80.7669 cm^3
• 极化性: 32.242496 Å^3
• 极化表面积: 89.61 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: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.76
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2