methyl (3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

• ChemBase编号: 76097
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: N1C[C@H](C(=O)OC)[C@H](c2ccc(cc2)OC)C1
• Canonical SMILES: COC(=O)[C@H]1CNC[C@H]1c1ccc(cc1)OC
• InChI: InChI=1S/C13H17NO3/c1-16-10-5-3-9(4-6-10)11-7-14-8-12(11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: YZBHPTZUARKXKZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• IUPAC传统名: methyl (3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
• 别名: 4-(4-methoxyphenyl)pyrrolidine-3-methylcarboxylate

登记号

• MDL号: MFCD01862548
• PubChem SID: 162041013
• PubChem CID: 44118715

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1325424
• LogD (pH = 7.4): -1.3284037
• Log P: 1.0785706
• 摩尔折射率: 64.1192 cm^3
• 极化性: 25.456877 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true