(4aR,7aS)-1-(2-hydroxyethyl)-4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 416321
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(ccc1OC)C(C)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C19H30N2O4S/c1-14(2)15-4-5-19(25-3)16(10-15)11-21-7-6-20(8-9-22)17-12-26(23,24)13-18(17)21/h4-5,10,14,17-18,22H,6-9,11-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: PLCUEDULKHYZOJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(5-isopropyl-2-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(5-isopropyl-2-methoxybenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34120047
• LogD (pH = 7.4): 0.9229857
• Log P: 0.93888897
• 摩尔折射率: 102.5393 cm^3
• 极化性: 41.259674 Å^3
• 极化表面积: 70.08 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: 1.33
• LOG S: -2.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6