(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 346878
• 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)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1OCC=C
• InChI: InChI=1S/C25H32ClN3O3/c1-3-12-32-24-10-5-4-8-20(24)16-28-22-15-23(25(30)27-11-13-31-2)29(18-22)17-19-7-6-9-21(26)14-19/h3-10,14,22-23,28H,1,11-13,15-18H2,2H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: WTWMCKXTLVOAQS-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[2-(allyloxy)benzyl]amino}-1-(3-chlorobenzyl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.607826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53870964
• LogD (pH = 7.4): 2.1625454
• Log P: 3.4602349
• 摩尔折射率: 128.5273 cm^3
• 极化性: 50.377735 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: -3.4
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11