N-[(3R,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 861382
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H26N4O2/c23-11-17(24)20-16-10-22(9-14(16)12-5-6-12)18-19-8-7-15(21-18)13-3-1-2-4-13/h7-8,12-14,16,23H,1-6,9-11H2,(H,20,24)/t14-,16+/m1/s1
• InChIKey: KTUQGSYYGXUROB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-(4-cyclopentylpyrimidin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-1-(4-cyclopentyl-2-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.458495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5280484
• LogD (pH = 7.4): 1.5367584
• Log P: 1.5368711
• 摩尔折射率: 91.7158 cm^3
• 极化性: 35.042793 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.65
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5