(2S,4R)-4-amino-N,N-diethyl-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 320628
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cc(c(cc1)F)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)OC)F)N)CC
• InChI: InChI=1S/C17H26FN3O2/c1-4-20(5-2)17(22)15-9-13(19)11-21(15)10-12-6-7-14(18)16(8-12)23-3/h6-8,13,15H,4-5,9-11,19H2,1-3H3/t13-,15+/m1/s1
• InChIKey: YPBXRNGUYCRABD-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(4-fluoro-3-methoxybenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9327456
• LogD (pH = 7.4): -0.8434855
• Log P: 1.0948564
• 摩尔折射率: 88.7394 cm^3
• 极化性: 34.455296 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.29
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6