(4aR,7aS)-1-(2-methylpropanoyl)-4-(naphthalen-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 643164
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cccc2)C(C)C
• InChI: InChI=1S/C21H26N2O3S/c1-15(2)21(24)23-10-9-22(19-13-27(25,26)14-20(19)23)12-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11,15,19-20H,9-10,12-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: ICZFQNQYAYVQJT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(naphthalen-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(naphthalen-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-(2-naphthylmethyl)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): 1.8154734
• LogD (pH = 7.4): 1.9986312
• Log P: 2.0015464
• 摩尔折射率: 105.5158 cm^3
• 极化性: 43.536007 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.32
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3