(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 394085
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(c4c(o3)ccc(c4)C)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C21H28N2O3S/c1-14-3-6-20-17(9-14)15(2)21(26-20)11-23-8-7-22(10-16-4-5-16)18-12-27(24,25)13-19(18)23/h3,6,9,16,18-19H,4-5,7-8,10-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: ZUCMIDMHODKJQF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,5-dimethyl-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-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3,5-dimethyl-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): 1.2587292
• LogD (pH = 7.4): 2.358481
• Log P: 2.4281976
• 摩尔折射率: 106.336 cm^3
• 极化性: 43.525352 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: 2.62
• LOG S: -3.26
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4