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

• ChemBase编号: 501570
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O3/c1-15-5-8-18(9-6-15)19-13-24(14-20(19)23-16(2)25)12-17-7-10-21(26-3)22(11-17)27-4/h5-11,19-20H,12-14H2,1-4H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: HWQXFXLNFOFRCW-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.453613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016841285
• LogD (pH = 7.4): 1.7903509
• Log P: 2.6959136
• 摩尔折射率: 107.0399 cm^3
• 极化性: 41.617687 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6