(2S,4S)-N,N-diethyl-4-(2-fluorobenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 620285
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c(F)cccc2)C1)CC=C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1ccccc1F)CC
• InChI: InChI=1S/C21H30FN3O2/c1-5-24(6-2)21(27)19-13-16(14-25(19)12-11-15(3)4)23-20(26)17-9-7-8-10-18(17)22/h7-11,16,19H,5-6,12-14H2,1-4H3,(H,23,26)/t16-,19-/m0/s1
• InChIKey: IFKUWXURKJRNJA-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(2-fluorobenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(2-fluorobenzamido)-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-[(2-fluorobenzoyl)amino]-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.359231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2008147
• LogD (pH = 7.4): 2.4555442
• Log P: 2.5623217
• 摩尔折射率: 106.8961 cm^3
• 极化性: 40.368393 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7