N-{5-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-2-methylphenyl}cyclopropanecarboxamide

• ChemBase编号: 615061
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc(NC(=O)C4CC4)c(cc3)C)CCN[C@H]2C1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H23N3O4S/c1-11-2-3-13(8-14(11)20-17(22)12-4-5-12)18(23)21-7-6-19-15-9-26(24,25)10-16(15)21/h2-3,8,12,15-16,19H,4-7,9-10H2,1H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: WUADNUYRPOVWKU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-2-methylphenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{5-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-2-methylphenyl}cyclopropanecarboxamide
• 别名: N-(5-{[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methylphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67845726
• LogD (pH = 7.4): 0.023158774
• Log P: 0.04612881
• 摩尔折射率: 97.9308 cm^3
• 极化性: 38.113586 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.83
• LOG S: -2.55
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3