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

• ChemBase编号: 370930
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c2c(c(ccc2)C)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C21H28N2O2S/c1-3-10-22-11-12-23(21-15-26(24,25)14-20(21)22)13-17-7-5-8-18-16(2)6-4-9-19(17)18/h4-9,20-21H,3,10-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: NUXQIJNHZSPJEH-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methylnaphthalen-1-yl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-methylnaphthalen-1-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-1-naphthyl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4662822
• LogD (pH = 7.4): 2.7930691
• Log P: 2.9238815
• 摩尔折射率: 106.357 cm^3
• 极化性: 43.80735 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.56
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4