methyl (2S,4R)-4-[2-(2-methoxyphenoxy)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 863365
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)COc1c(OC)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)COc1ccccc1OC
• InChI: InChI=1S/C16H22N2O5/c1-18-9-11(8-12(18)16(20)22-3)17-15(19)10-23-14-7-5-4-6-13(14)21-2/h4-7,11-12H,8-10H2,1-3H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: RAUFYVBTACTWLN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(2-methoxyphenoxy)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(2-methoxyphenoxy)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(2-methoxyphenoxy)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.96376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15301305
• LogD (pH = 7.4): 0.34330234
• Log P: 0.3553001
• 摩尔折射率: 82.9726 cm^3
• 极化性: 32.918354 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.52
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7