N-[(3S,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 374743
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H27N3O3/c1-6-7-14-8-21(9-15(14)20-13(5)23)18(24)16-10(2)17(12(4)22)19-11(16)3/h14-15,19H,6-9H2,1-5H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: GXNLAKWIYKAAPU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.46757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88027906
• LogD (pH = 7.4): 0.88027596
• Log P: 0.88027924
• 摩尔折射率: 93.7384 cm^3
• 极化性: 35.219875 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.21
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5