(3S,4R)-3-acetamido-4-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 400259
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)NCc2c(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)NCc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-15-6-4-5-7-18(15)12-23-22(27)25-13-20(21(14-25)24-16(2)26)17-8-10-19(28-3)11-9-17/h4-11,20-21H,12-14H2,1-3H3,(H,23,27)(H,24,26)/t20-,21+/m0/s1
• InChIKey: DLDBNMDKFZQZLV-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-4-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-4-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)-N-(2-methylbenzyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.890795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9706097
• LogD (pH = 7.4): 1.9706098
• Log P: 1.9706098
• 摩尔折射率: 108.4213 cm^3
• 极化性: 41.75663 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5