N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 734772
• 分子式: C13H20N4O3S2
• 平均质量: 344.4529
• 单一同位素质量: 344.09768252
• SMILES: c1(c(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)scc1)S(=O)(=O)N
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C13H20N4O3S2/c1-16-3-4-17-7-9(6-10(17)8-16)15-13(18)12-11(2-5-21-12)22(14,19)20/h2,5,9-10H,3-4,6-8H2,1H3,(H,15,18)(H2,14,19,20)/t9-,10-/m0/s1
• InChIKey: RLCGTPHSPZJFBD-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0741625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3303201
• LogD (pH = 7.4): -1.5718302
• Log P: -0.9079329
• 摩尔折射率: 85.3869 cm^3
• 极化性: 33.564503 Å^3
• 极化表面积: 95.74 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: -1.8
• LOG S: -1.48
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3