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

• ChemBase编号: 699149
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(cc(c3)OC)OC)CCN2CC2CC2)C1
• Canonical SMILES: COc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)CC2CC2)cc(c1)OC
• InChI: InChI=1S/C19H28N2O4S/c1-24-16-7-15(8-17(9-16)25-2)11-21-6-5-20(10-14-3-4-14)18-12-26(22,23)13-19(18)21/h7-9,14,18-19H,3-6,10-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: BRYCMISAMCXVDF-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20419449
• LogD (pH = 7.4): 0.9302441
• Log P: 1.0068878
• 摩尔折射率: 100.4614 cm^3
• 极化性: 40.669575 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6