(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 412957
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(c4c(o3)cccc4)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1c(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)CC2CC2)oc2c1cccc2
• InChI: InChI=1S/C20H26N2O3S/c1-14-16-4-2-3-5-19(16)25-20(14)11-22-9-8-21(10-15-6-7-15)17-12-26(23,24)13-18(17)22/h2-5,15,17-18H,6-13H2,1H3/t17-,18+/m1/s1
• InChIKey: ZREPLZMUOCWOIO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-1-benzofuran-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7574359
• LogD (pH = 7.4): 1.8469743
• Log P: 1.9147763
• 摩尔折射率: 101.2948 cm^3
• 极化性: 41.76175 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.77
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4