methyl (2S,4R)-1-methyl-4-[3-(pyridin-3-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 684753
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1cnccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C15H21N3O3/c1-18-10-12(8-13(18)15(20)21-2)17-14(19)6-5-11-4-3-7-16-9-11/h3-4,7,9,12-13H,5-6,8,10H2,1-2H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: USNSYQSPCKCQBW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[3-(pyridin-3-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[3-(pyridin-3-yl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-[(3-pyridin-3-ylpropanoyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.298862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63672984
• LogD (pH = 7.4): 0.039863605
• Log P: 0.057303835
• 摩尔折射率: 77.7133 cm^3
• 极化性: 30.633852 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6