(4aS,7aR)-N-butyl-4-[(2-methylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 513850
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCCC)CCN([C@@H]2C1)Cc1c(C)cccc1
• Canonical SMILES: CCCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1C
• InChI: InChI=1S/C19H29N3O3S/c1-3-4-9-20-19(23)22-11-10-21(12-16-8-6-5-7-15(16)2)17-13-26(24,25)14-18(17)22/h5-8,17-18H,3-4,9-14H2,1-2H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: MRDUYBWQQBDXCB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-butyl-4-[(2-methylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-butyl-4-[(2-methylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-butyl-4-(2-methylbenzyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 15.153083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.276985
• LogD (pH = 7.4): 1.4924268
• Log P: 1.4959984
• 摩尔折射率: 102.3524 cm^3
• 极化性: 40.7858 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.28
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5