methyl (2S,4R)-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 501194
• 分子式: C16H20N2O6
• 平均质量: 336.3398
• 单一同位素质量: 336.13213637
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)COc1cc2c(OCO2)cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O6/c1-18-7-10(5-12(18)16(20)21-2)17-15(19)8-22-11-3-4-13-14(6-11)24-9-23-13/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: RVTYUIRBZQSODW-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(2H-1,3-benzodioxol-5-yloxy)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(1,3-benzodioxol-5-yloxy)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.6383095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37210837
• LogD (pH = 7.4): 0.12420677
• Log P: 0.13620482
• 摩尔折射率: 82.2763 cm^3
• 极化性: 32.918804 Å^3
• 极化表面积: 86.33 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.54
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6