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

• ChemBase编号: 631144
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c2[nH]c(c(c2ccc1)C)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12-13(2)19-18-14(5-4-6-15(12)18)9-21-8-7-20(3)16-10-24(22,23)11-17(16)21/h4-6,16-17,19H,7-11H2,1-3H3/t16-,17+/m1/s1
• InChIKey: XZDJPPGFXYEGCU-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.269438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19777046
• LogD (pH = 7.4): 1.2858621
• Log P: 1.3533978
• 摩尔折射率: 96.8704 cm^3
• 极化性: 39.559124 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.74
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2