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

• ChemBase编号: 698999
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)NCc2ccccc2)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)NCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-15(25)23-20-14-24(21(26)22-12-16-6-4-3-5-7-16)13-19(20)17-8-10-18(27-2)11-9-17/h3-11,19-20H,12-14H2,1-2H3,(H,22,26)(H,23,25)/t19-,20+/m0/s1
• InChIKey: LPJCEKSCIPKMPH-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4571882
• LogD (pH = 7.4): 1.4571884
• Log P: 1.4571884
• 摩尔折射率: 103.3801 cm^3
• 极化性: 39.992794 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: 2.25
• LOG S: -3.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5