(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2,5-difluorophenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 672930
• 分子式: C17H22F2N2O2S
• 平均质量: 356.4305864
• 单一同位素质量: 356.13700539
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccc(c3)F)F)CCN2CC2CC2)C1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)F
• InChI: InChI=1S/C17H22F2N2O2S/c18-14-3-4-15(19)13(7-14)9-21-6-5-20(8-12-1-2-12)16-10-24(22,23)11-17(16)21/h3-4,7,12,16-17H,1-2,5-6,8-11H2/t16-,17+/m1/s1
• InChIKey: LDMNZIKRTHGKIE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2,5-difluorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2,5-difluorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2,5-difluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 极化性: 35.019047 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57292664
• LogD (pH = 7.4): 1.5568073
• Log P: 1.6076343
• 摩尔折射率: 87.9678 cm^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.0