N-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 861316
• 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(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)cc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-15-5-7-18(8-6-15)21-13-24(14-22(21)23-16(2)25)12-17-9-19(26-3)11-20(10-17)27-4/h5-11,21-22H,12-14H2,1-4H3,(H,23,25)/t21-,22+/m0/s1
• InChIKey: IVOVRULRKYNABL-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3,5-dimethoxybenzyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.571118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027859392
• LogD (pH = 7.4): 1.8016592
• Log P: 2.6959136
• 摩尔折射率: 107.0399 cm^3
• 极化性: 41.616188 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: 2.82
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6