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

• ChemBase编号: 316819
• 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(Cc3c(c(OC)ccc3)OC)CCN2CC2CC2)C1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O4S/c1-24-18-5-3-4-15(19(18)25-2)11-21-9-8-20(10-14-6-7-14)16-12-26(22,23)13-17(16)21/h3-5,14,16-17H,6-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ONICNTLMSCMLDQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2,3-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): -0.13882555
• LogD (pH = 7.4): 0.9408772
• Log P: 1.0068878
• 摩尔折射率: 100.4614 cm^3
• 极化性: 40.671265 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: 0.98
• LOG S: -1.8
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6