benzyl N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-N-methylcarbamate

• ChemBase编号: 813427
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N(C(=O)OCc1ccccc1)(C)C(C(C)(C)C)CN1CCCC1
• Canonical SMILES: CN(C(C(C)(C)C)CN1CCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c1-19(2,3)17(14-21-12-8-9-13-21)20(4)18(22)23-15-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3
• InChIKey: AXKMZANHFOJKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-N-methylcarbamate
• IUPAC传统名: benzyl N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-N-methylcarbamate
• 别名: (2,2-DIMETHYL-1-PYRROLIDIN-1-YLMETHYL-PROPYL)-METHYL-CARBAMIC ACID BENZYL ESTER

登记号

• CAS号: 886363-08-2

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5167382
• LogD (pH = 7.4): 1.8927824
• Log P: 3.867341
• 摩尔折射率: 93.8681 cm^3
• 极化性: 36.968075 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%