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

• ChemBase编号: 476900
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@@H]2N(Cc3c(c(c(cc3C)C)C(=O)C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H28N2O3S/c1-12-8-13(2)19(15(4)22)14(3)16(12)9-21-7-6-20(5)17-10-25(23,24)11-18(17)21/h8,17-18H,6-7,9-11H2,1-5H3/t17-,18+/m1/s1
• InChIKey: HKJOPFMSKMDAFI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(2,4,6-trimethyl-3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.418312
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2264432
• LogD (pH = 7.4): 1.6309589
• Log P: 1.6395648
• 摩尔折射率: 101.1194 cm^3
• 极化性: 39.856655 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.85
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3