(4aS,7aR)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 596282
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H20FN3O3S/c1-10-12-7-11(18)3-4-13(12)19-16(10)17(22)21-6-5-20(2)14-8-25(23,24)9-15(14)21/h3-4,7,14-15,19H,5-6,8-9H2,1-2H3/t14-,15+/m1/s1
• InChIKey: TVOSTKOEDPIBCC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.55074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48342445
• LogD (pH = 7.4): 0.5718821
• Log P: 0.5731352
• 摩尔折射率: 92.1437 cm^3
• 极化性: 36.96383 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.06
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1