N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 854220
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-21-10-16(9-19-21)26(24,25)22-11-17(18(12-22)20-14(3)23)15-7-5-13(2)6-8-15/h5-10,17-18H,4,11-12H2,1-3H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: QOIZRMOXFMTXER-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-ethylpyrazol-4-ylsulfonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.055065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9079077
• LogD (pH = 7.4): 0.9079103
• Log P: 0.9079103
• 摩尔折射率: 111.1741 cm^3
• 极化性: 38.942165 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4