(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 503758
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)C)CCN2Cc2ccncc2)C1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C20H24FN3O2S/c1-15-10-17(2-3-18(15)21)12-24-9-8-23(11-16-4-6-22-7-5-16)19-13-27(25,26)14-20(19)24/h2-7,10,19-20H,8-9,11-14H2,1H3/t19-,20+/m1/s1
• InChIKey: PNPJTPQVTJYZQB-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1685023
• LogD (pH = 7.4): 1.6916934
• Log P: 1.7045771
• 摩尔折射率: 103.3063 cm^3
• 极化性: 40.948803 Å^3
• 极化表面积: 53.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.56
• 极化表面积: 53.51 Å^2