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

• ChemBase编号: 562540
• 分子式: C20H28FN3O2S
• 平均质量: 393.5186232
• 单一同位素质量: 393.18862637
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(c4c(c3)cc(cc4)F)C)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C20H28FN3O2S/c1-14(2)10-23-6-7-24(20-13-27(25,26)12-19(20)23)11-17-9-15-8-16(21)4-5-18(15)22(17)3/h4-5,8-9,14,19-20H,6-7,10-13H2,1-3H3/t19-,20+/m1/s1
• InChIKey: HPNGBEQCQYQJES-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-isobutyloctahydrothieno[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): 0.80377877
• LogD (pH = 7.4): 2.0629814
• Log P: 2.1710975
• 摩尔折射率: 105.4143 cm^3
• 极化性: 42.96283 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 2.22
• LOG S: -2.96
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4