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

• ChemBase编号: 653163
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H32N4O2S/c1-14(2)6-7-22-8-9-23(17-13-26(24,25)12-16(17)22)11-15-10-18(21-20-15)19(3,4)5/h6,10,16-17H,7-9,11-13H2,1-5H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: IZMDDJXVJWSZLX-SJORKVTESA-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-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-(3-methyl-2-buten-1-yl)octahydrothieno[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): 1.2528225
• LogD (pH = 7.4): 1.7419115
• Log P: 1.7536125
• 摩尔折射率: 106.4198 cm^3
• 极化性: 42.04672 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: 2.05
• LOG S: -2.72
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5