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

• ChemBase编号: 388719
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-14(2)4-5-20-6-7-21(18-13-26(24,25)12-17(18)20)10-16-11-22(8-9-23)19-15(16)3/h4,11,17-18,23H,5-10,12-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ZTLBJIZCZPHKRG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-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-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-(3-methyl-4-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9070715
• LogD (pH = 7.4): -0.24815486
• Log P: -0.22797258
• 摩尔折射率: 114.4984 cm^3
• 极化性: 40.76101 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.01
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6