N-[(3R,4S)-4-cyclopropyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 496029
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1cc(ccc1OC)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-13(2)15-6-7-19(25-3)16(8-15)9-22-10-17(14-4-5-14)18(11-22)21-20(24)12-23/h6-8,13-14,17-18,23H,4-5,9-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: TYQXADLNDRPKSP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(5-isopropyl-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(5-isopropyl-2-methoxybenzyl)-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.558921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74282694
• LogD (pH = 7.4): 1.0312874
• Log P: 1.9019825
• 摩尔折射率: 98.6809 cm^3
• 极化性: 38.599857 Å^3
• 极化表面积: 61.8 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: 2.42
• LOG S: -3.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7