(3S,4R)-3-acetamido-4-(4-methoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 706556
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)NCCc2ccccc2)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)NCCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-16(26)24-21-15-25(14-20(21)18-8-10-19(28-2)11-9-18)22(27)23-13-12-17-6-4-3-5-7-17/h3-11,20-21H,12-15H2,1-2H3,(H,23,27)(H,24,26)/t20-,21+/m0/s1
• InChIKey: YQYBMEQSGBLKBK-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-4-(4-methoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-4-(4-methoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.985132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7458495
• LogD (pH = 7.4): 1.7458496
• Log P: 1.7458496
• 摩尔折射率: 108.1351 cm^3
• 极化性: 41.835495 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6