methyl (2S,4R)-1-methyl-4-[1-(pyrimidin-2-yl)piperidine-4-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 648821
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C2CCN(c3ncccn3)CC2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N5O3/c1-21-11-13(10-14(21)16(24)25-2)20-15(23)12-4-8-22(9-5-12)17-18-6-3-7-19-17/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: LGVJTDXCAVTESZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[1-(pyrimidin-2-yl)piperidine-4-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[1-(pyrimidin-2-yl)piperidine-4-amido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(1-pyrimidin-2-ylpiperidin-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.136902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41016713
• LogD (pH = 7.4): 0.11589254
• Log P: 0.12908947
• 摩尔折射率: 93.3824 cm^3
• 极化性: 35.710835 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.01
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5