(2S,4R)-4-amino-N,N-diethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 781718
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)N)CC
• InChI: InChI=1S/C17H27N3O/c1-3-19(4-2)17(21)16-12-15(18)13-20(16)11-10-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13,18H2,1-2H3/t15-,16+/m1/s1
• InChIKey: YAACWQWFLGAXBQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1661034
• LogD (pH = 7.4): -0.57802635
• Log P: 1.3984869
• 摩尔折射率: 86.8148 cm^3
• 极化性: 34.054634 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.34
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6