N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-methylphenyl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 750158
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O2/c1-15-8-10-18(11-9-15)20-13-24(14-21(20)23-17(3)25)22(26)12-19-7-5-4-6-16(19)2/h4-11,20-21H,12-14H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: OCULRWVUJVOVGF-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-methylphenyl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(2-methylphenyl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(2-methylphenyl)acetyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.868372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8614385
• LogD (pH = 7.4): 2.8614385
• Log P: 2.8614385
• 摩尔折射率: 103.5352 cm^3
• 极化性: 39.874214 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4