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

• ChemBase编号: 339174
• 分子式: C30H33ClFN3O2
• 平均质量: 522.0533232
• 单一同位素质量: 521.22453321
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C30H33ClFN3O2/c1-2-16-37-29-13-6-4-10-24(29)19-34-26-18-28(35(21-26)20-22-8-7-11-25(31)17-22)30(36)33-15-14-23-9-3-5-12-27(23)32/h2-13,17,26,28,34H,1,14-16,18-21H2,(H,33,36)/t26-,28-/m0/s1
• InChIKey: ALEYUWBUASJBSD-XCZPVHLTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.235233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7392833
• LogD (pH = 7.4): 4.3651075
• Log P: 5.663047
• 摩尔折射率: 147.0678 cm^3
• 极化性: 57.08712 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.38
• LOG S: -4.76
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 12