methyl 4-(hydroxymethyl)-2-methyl-5-(naphthalen-1-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 25222
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: N1C(C(=O)OC)(CC(C1c1c2c(ccc1)cccc2)CO)C
• Canonical SMILES: OCC1CC(NC1c1cccc2c1cccc2)(C)C(=O)OC
• InChI: InChI=1S/C18H21NO3/c1-18(17(21)22-2)10-13(11-20)16(19-18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,19-20H,10-11H2,1-2H3
• InChIKey: YEUSQFHHKCASSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(hydroxymethyl)-2-methyl-5-(naphthalen-1-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 4-(hydroxymethyl)-2-methyl-5-(naphthalen-1-yl)pyrrolidine-2-carboxylate
• 别名: Methyl 4-(hydroxymethyl)-2-methyl-5-(1-naphthyl)-pyrrolidine-2-carboxylate

登记号

• MDL号: MFCD09971914
• PubChem SID: 160988529
• PubChem CID: 46736082

理论计算性质

• Acid pKa: 15.40717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7455399
• LogD (pH = 7.4): 2.0873
• Log P: 2.2250865
• 摩尔折射率: 84.5812 cm^3
• 极化性: 34.758125 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false