(2S,4S)-4-amino-N-[(2-fluorophenyl)methyl]-1-methyl-N-propylpyrrolidine-2-carboxamide

• ChemBase编号: 609992
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1c(F)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1ccccc1F
• InChI: InChI=1S/C16H24FN3O/c1-3-8-20(10-12-6-4-5-7-14(12)17)16(21)15-9-13(18)11-19(15)2/h4-7,13,15H,3,8-11,18H2,1-2H3/t13-,15-/m0/s1
• InChIKey: PEEATACNJUBSPO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(2-fluorophenyl)methyl]-1-methyl-N-propylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(2-fluorophenyl)methyl]-1-methyl-N-propylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-(2-fluorobenzyl)-1-methyl-N-propylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7465008
• LogD (pH = 7.4): -0.52666205
• Log P: 1.4182421
• 摩尔折射率: 82.0516 cm^3
• 极化性: 31.925474 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.53
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5