(9H-fluoren-9-yl)methyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 799568
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(CC(CC1)(CO)N)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OCC1(N)CCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H22N2O3/c21-20(13-23)9-10-22(12-20)19(24)25-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18,23H,9-13,21H2
• InChIKey: XESJENMGMSHOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-9-yl)methyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: 9H-fluoren-9-ylmethyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• 别名: (9H-fluoren-9-yl)methyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

登记号

• CAS号: 951625-98-2

理论计算性质

• Acid pKa: 14.740907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3128014
• LogD (pH = 7.4): -0.04309793
• Log P: 1.6071304
• 摩尔折射率: 95.5936 cm^3
• 极化性: 38.59713 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%