methyl (2S,4S)-4-(2-ethoxypyridine-3-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 479061
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(nccc2)OCC)C1)C
• Canonical SMILES: CCOc1ncccc1C(=O)N[C@@H]1CN([C@@H](C1)C(=O)OC)C
• InChI: InChI=1S/C15H21N3O4/c1-4-22-14-11(6-5-7-16-14)13(19)17-10-8-12(15(20)21-3)18(2)9-10/h5-7,10,12H,4,8-9H2,1-3H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: QUTOTJWCPQFDDX-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2-ethoxypyridine-3-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2-ethoxypyridine-3-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(2-ethoxypyridin-3-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.193618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06440664
• LogD (pH = 7.4): 0.41911015
• Log P: 0.426164
• 摩尔折射率: 80.5862 cm^3
• 极化性: 31.139364 Å^3
• 极化表面积: 80.76 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.93
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6