benzyl N-methyl-N-[(2S,3S)-3-methyl-1-(pyrrolidin-1-yl)pentan-2-yl]carbamate

• ChemBase编号: 799859
• 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@@H]([C@H](CC)C)CN1CCCC1)C
• Canonical SMILES: CC[C@@H]([C@H](N(C(=O)OCc1ccccc1)C)CN1CCCC1)C
• InChI: InChI=1S/C19H30N2O2/c1-4-16(2)18(14-21-12-8-9-13-21)20(3)19(22)23-15-17-10-6-5-7-11-17/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/t16-,18+/m0/s1
• InChIKey: FMEQBXKNQUWRIY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-methyl-N-[(2S,3S)-3-methyl-1-(pyrrolidin-1-yl)pentan-2-yl]carbamate
• IUPAC传统名: benzyl N-methyl-N-[(2S,3S)-3-methyl-1-(pyrrolidin-1-yl)pentan-2-yl]carbamate
• 别名: (S)-Methyl-(2-methyl-1-pyrrolidin-1-ylmethyl-butyl)-carbamic acid benzyl ester

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6371628
• LogD (pH = 7.4): 2.1147757
• Log P: 3.933909
• 摩尔折射率: 94.071 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: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%