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

• ChemBase编号: 316767
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3c(=O)cccc3C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H27N3O4S/c1-3-8-19-10-11-21(16-13-26(24,25)12-15(16)19)18(23)7-9-20-14(2)5-4-6-17(20)22/h4-6,15-16H,3,7-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NNFVXHFWNUZTFC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-{3-[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.007339
• LogD (pH = 7.4): -0.70134646
• Log P: -0.6956429
• 摩尔折射率: 101.4256 cm^3
• 极化性: 39.376568 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.43
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 5