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

• ChemBase编号: 508449
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n[nH]c(c1)C(C)(C)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H30N4O2S/c1-5-6-20-7-8-21(15-12-24(22,23)11-14(15)20)10-13-9-16(19-18-13)17(2,3)4/h9,14-15H,5-8,10-12H2,1-4H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: QOPDSHWMCXLNMV-CABCVRRESA-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-propyl-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-propyl-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-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.914916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37378964
• LogD (pH = 7.4): 1.2354254
• Log P: 1.2716967
• 摩尔折射率: 96.5742 cm^3
• 极化性: 38.610332 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5