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

• ChemBase编号: 423583
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-8-10-17(11-9-15)19-13-24(14-20(19)23-16(2)25)22(26)12-18-6-4-5-7-21(18)27-3/h4-11,19-20H,12-14H2,1-3H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: VEDPDKYSIHMGTD-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.621627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1903458
• LogD (pH = 7.4): 2.190346
• Log P: 2.190346
• 摩尔折射率: 104.9572 cm^3
• 极化性: 40.62049 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5