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

• ChemBase编号: 538973
• 分子式: C13H21N3O2S2
• 平均质量: 315.45474
• 单一同位素质量: 315.10751893
• SMILES: S(=O)(=O)(c1scc(c1)C)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NS(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C13H21N3O2S2/c1-10-5-13(19-9-10)20(17,18)14-11-6-12-8-15(2)3-4-16(12)7-11/h5,9,11-12,14H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: FMCQTDMYWDUQGQ-RYUDHWBXSA-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]-4-methylthiophene-2-sulfonamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-4-methylthiophene-2-sulfonamide
• 别名: 4-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.839921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0982453
• LogD (pH = 7.4): 0.6089286
• Log P: 0.8879938
• 摩尔折射率: 80.7255 cm^3
• 极化性: 32.404243 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2