(4aS,7aR)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 864513
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O4S/c1-17(2,3)15-7-12(18-19-15)8-20-5-6-21(16(22)9-25-4)14-11-26(23,24)10-13(14)20/h7,13-14H,5-6,8-11H2,1-4H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: HYDXHRBFRHETTI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5584334
• LogD (pH = 7.4): -0.55490613
• Log P: -0.55486083
• 摩尔折射率: 98.0262 cm^3
• 极化性: 39.05333 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.49
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5