(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 720928
• 分子式: C25H32ClN3O3
• 平均质量: 457.99288
• 单一同位素质量: 457.21321958
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccccc1OCC=C
• InChI: InChI=1S/C25H32ClN3O3/c1-3-13-32-24-11-7-5-8-19(24)16-28-21-15-23(25(30)27-12-14-31-2)29(18-21)17-20-9-4-6-10-22(20)26/h3-11,21,23,28H,1,12-18H2,2H3,(H,27,30)/t21-,23-/m0/s1
• InChIKey: NEFDPZFCQBSLID-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[2-(allyloxy)benzyl]amino}-1-(2-chlorobenzyl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.60764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53946847
• LogD (pH = 7.4): 2.16263
• Log P: 3.4602349
• 摩尔折射率: 128.5273 cm^3
• 极化性: 50.38173 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -2.63
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11