(4aS,7aR)-1-[3-(3-methoxy-4-methylphenyl)propanoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 593093
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cc(c(cc3)C)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cc(CCC(=O)N2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C)ccc1C
• InChI: InChI=1S/C18H26N2O4S/c1-13-4-5-14(10-17(13)24-3)6-7-18(21)20-9-8-19(2)15-11-25(22,23)12-16(15)20/h4-5,10,15-16H,6-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: JIPFXDPGIYVGRT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(3-methoxy-4-methylphenyl)propanoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(3-methoxy-4-methylphenyl)propanoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(3-methoxy-4-methylphenyl)propanoyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5666079
• LogD (pH = 7.4): 0.6771252
• Log P: 0.67873293
• 摩尔折射率: 96.0789 cm^3
• 极化性: 38.500427 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4