(3S,4S)-1-{[(4-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 479588
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-11(2)14-9-19(10-15(14)16(20)21)17(22)18-8-12-4-6-13(23-3)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,18,22)(H,20,21)/t14-,15+/m0/s1
• InChIKey: YXOXZKJLDFHMJA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[(4-methoxyphenyl)methyl]carbamoyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-{[(4-methoxyphenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{[(4-methoxybenzyl)amino]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.336251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56431264
• LogD (pH = 7.4): -1.1813009
• Log P: 1.7550062
• 摩尔折射率: 86.1566 cm^3
• 极化性: 33.415283 Å^3
• 极化表面积: 78.87 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: 2.14
• LOG S: -3.36
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5