1-[(4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 647959
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(CC(=O)N(C)C)CC2)CS(=O)(=O)C3)(CC1)C(=O)N
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C15H24N4O5S/c1-17(2)12(20)7-18-5-6-19(11-9-25(23,24)8-10(11)18)14(22)15(3-4-15)13(16)21/h10-11H,3-9H2,1-2H3,(H2,16,21)/t10-,11+/m1/s1
• InChIKey: IVBQBNTZHGETFK-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.376607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1251953
• LogD (pH = 7.4): -3.1170769
• Log P: -3.1169724
• 摩尔折射率: 88.3914 cm^3
• 极化性: 35.675404 Å^3
• 极化表面积: 121.09 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: 6
• 质子供体: 1
• Log P: -2.76
• LOG S: -0.87
• 极化表面积: 121.09 Å^2
• 可自由旋转的化学键: 4