methyl 2-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidine-1-carbonyl]amino}acetate

• ChemBase编号: 714888
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)NCC(=O)OC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: COC(=O)CNC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H23N3O4/c1-11-4-6-13(7-5-11)14-9-20(10-15(14)19-12(2)21)17(23)18-8-16(22)24-3/h4-7,14-15H,8-10H2,1-3H3,(H,18,23)(H,19,21)/t14-,15+/m0/s1
• InChIKey: VHDHDSJCYJBGOP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidine-1-carbonyl]amino}acetate
• IUPAC传统名: methyl 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidine-1-carbonylamino]acetate
• 别名: methyl N-{[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.779017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.027685218
• LogD (pH = 7.4): 0.027685264
• Log P: 0.02768528
• 摩尔折射率: 88.1992 cm^3
• 极化性: 34.143707 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.86
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5