N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 497786
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H](NC(=O)CO)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-4-13-8-21(10-15(13)19-16(23)11-22)9-14-7-18-20(2)17(14)12-5-6-12/h7,12-13,15,22H,3-6,8-11H2,1-2H3,(H,19,23)/t13-,15-/m0/s1
• InChIKey: JKYWVYVFUNMSLE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.5438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1612282
• LogD (pH = 7.4): -0.38710302
• Log P: 0.4871108
• 摩尔折射率: 101.128 cm^3
• 极化性: 34.661762 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.28
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7