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

• ChemBase编号: 498035
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O/c1-15-6-8-19(9-7-15)20-13-24(14-21(20)23-16(2)25)12-18-5-3-4-17(10-18)11-22/h3-10,20-21H,12-14H2,1-2H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: NKUDQJZQFNDNSF-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13225798
• LogD (pH = 7.4): 1.9028374
• Log P: 2.8673522
• 摩尔折射率: 99.8351 cm^3
• 极化性: 38.42596 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: 2.55
• LOG S: -4.07
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 4