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

• ChemBase编号: 549724
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)16-10-20(11-17(16)19-13(3)21)9-15-6-4-5-14(7-15)8-18/h4-7,12,16-17H,9-11H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: AZUYQFNWRQTKLR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8164178
• LogD (pH = 7.4): 0.95124054
• Log P: 1.9517148
• 摩尔折射率: 83.8485 cm^3
• 极化性: 32.579384 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.79
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 4