N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 627457
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C)C
• InChI: InChI=1S/C14H25N5O2S/c1-4-19-10-14(11(2)15-19)22(20,21)16-12-7-13-9-17(3)5-6-18(13)8-12/h10,12-13,16H,4-9H2,1-3H3/t12-,13-/m0/s1
• InChIKey: BFIXAYQHALEPCK-STQMWFEESA-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]-1-ethyl-3-methyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
• 别名: 1-ethyl-3-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.087322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.742898
• LogD (pH = 7.4): -1.0066456
• Log P: -0.6758019
• 摩尔折射率: 97.6621 cm^3
• 极化性: 34.14519 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.06
• LOG S: -0.53
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3