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

• ChemBase编号: 435323
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)C(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)15-5-6-19(25-4)16(9-15)10-20-7-8-21(14(3)22)18-12-26(23,24)11-17(18)20/h5-6,9,13,17-18H,7-8,10-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: ZOEIGITZGCPUNT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-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-acetyl-4-[(5-isopropyl-2-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-(5-isopropyl-2-methoxybenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• LOG S: -3.54
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.84

JChem

• 摩尔折射率: 100.5182 cm^3
• 极化性: 40.331886 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7951319
• LogD (pH = 7.4): 0.85506517
• Log P: 0.8558853