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

• ChemBase编号: 354486
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C22H26N2O3/c1-14-5-8-17(9-6-14)19-12-24(13-20(19)23-16(3)25)22(26)18-10-7-15(2)11-21(18)27-4/h5-11,19-20H,12-13H2,1-4H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: MWOWZVWWKDYOSE-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.515652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7236018
• LogD (pH = 7.4): 2.723602
• Log P: 2.723602
• 摩尔折射率: 105.947 cm^3
• 极化性: 40.329105 Å^3
• 极化表面积: 58.64 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: 2.71
• LOG S: -4.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4