N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 458363
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H23N3O2/c1-12(2)15-9-20(10-16(15)19-17(22)11-21)8-14-5-3-13(7-18)4-6-14/h3-6,12,15-16,21H,8-11H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: JMZRUKPCDREULW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-[(4-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-1-(4-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.336174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5764269
• LogD (pH = 7.4): 0.19571319
• Log P: 1.1344666
• 摩尔折射率: 85.5507 cm^3
• 极化性: 33.19524 Å^3
• 极化表面积: 76.36 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: 1.12
• LOG S: -2.62
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5