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

• ChemBase编号: 612194
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c2[nH]c(c(c2ccc1)C)C)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H29N3O2S/c1-4-8-22-9-10-23(19-13-26(24,25)12-18(19)22)11-16-6-5-7-17-14(2)15(3)21-20(16)17/h5-7,18-19,21H,4,8-13H2,1-3H3/t18-,19+/m1/s1
• InChIKey: KDGFTAACTCVEKV-MOPGFXCFSA-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-propyl-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-propyl-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-propyloctahydrothieno[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): 0.85122186
• LogD (pH = 7.4): 2.121285
• Log P: 2.2327282
• 摩尔折射率: 106.143 cm^3
• 极化性: 43.247707 Å^3
• 极化表面积: 56.41 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4