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

• ChemBase编号: 791156
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1cc(C#N)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C21H23N3O2/c1-15(25)23-21-14-24(12-17-5-3-4-16(10-17)11-22)13-20(21)18-6-8-19(26-2)9-7-18/h3-10,20-21H,12-14H2,1-2H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: LBEZEDDASQNCHN-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.607626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39510784
• LogD (pH = 7.4): 1.378254
• Log P: 2.1962597
• 摩尔折射率: 101.2571 cm^3
• 极化性: 39.164303 Å^3
• 极化表面积: 65.36 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: 1
• Log P: 2.01
• LOG S: -3.73
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5