(4aS,7aR)-1-[3-(2-methoxyphenyl)propanoyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 769083
• 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]2N(C(=O)CCc3c(OC)cccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C19H28N2O4S/c1-3-10-20-11-12-21(17-14-26(23,24)13-16(17)20)19(22)9-8-15-6-4-5-7-18(15)25-2/h4-7,16-17H,3,8-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: NHDRTSOWDIRCLX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(2-methoxyphenyl)propanoyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(2-methoxyphenyl)propanoyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(2-methoxyphenyl)propanoyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7329455
• LogD (pH = 7.4): 1.0389383
• Log P: 1.0446419
• 摩尔折射率: 100.3103 cm^3
• 极化性: 40.41163 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6