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

• ChemBase编号: 361000
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H25FN4O2S/c1-13-7-15(3-4-16(13)20)8-23-5-6-24(9-17-14(2)21-12-22-17)19-11-27(25,26)10-18(19)23/h3-4,7,12,18-19H,5-6,8-11H2,1-2H3,(H,21,22)/t18-,19+/m0/s1
• InChIKey: LATYCUZYZHYNPF-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17046708
• LogD (pH = 7.4): 0.8021466
• Log P: 0.8551508
• 摩尔折射率: 102.887 cm^3
• 极化性: 40.451378 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.54
• LOG S: -1.51
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4