methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate

• ChemBase编号: 397005
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(C)C)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)NC(=O)C(C)C
• InChI: InChI=1S/C19H28N2O3/c1-12(2)18(22)20-16-9-17(19(23)24-5)21(11-16)10-15-8-13(3)6-7-14(15)4/h6-8,12,16-17H,9-11H2,1-5H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: CLZUXWLEAONTHB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,5-dimethylbenzyl)-4-(isobutyrylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.776969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1059659
• LogD (pH = 7.4): 2.9558055
• Log P: 2.9909058
• 摩尔折射率: 94.4437 cm^3
• 极化性: 36.88165 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4