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

• ChemBase编号: 755058
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c4c(ccc3)cccc4)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H26N2O3S/c1-2-10-22-11-12-23(20-15-27(25,26)14-19(20)22)21(24)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,19-20H,2,10-15H2,1H3/t19-,20+/m1/s1
• InChIKey: JPEXBMASGNMXNV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(naphthalen-1-yl)acetyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(naphthalen-1-yl)acetyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1-naphthylacetyl)-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): 1.4325788
• LogD (pH = 7.4): 1.7414423
• Log P: 1.7472212
• 摩尔折射率: 105.6963 cm^3
• 极化性: 43.537457 Å^3
• 极化表面积: 57.69 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: 2.98
• LOG S: -4.56
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4