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

• ChemBase编号: 831576
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-15-6-4-5-7-18(15)12-22(26)24-13-20(21(14-24)23-16(2)25)17-8-10-19(27-3)11-9-17/h4-11,20-21H,12-14H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: PMDRLKTWIAGLCU-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.621709
• 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: 40.620502 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