(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 757441
• 分子式: C28H31ClFN3O3
• 平均质量: 512.0154432
• 单一同位素质量: 511.20379777
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(ccc(c1)OC)O)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c(c1)CN[C@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCCc1ccccc1F)O
• InChI: InChI=1S/C28H31ClFN3O3/c1-36-24-9-10-27(34)21(14-24)16-32-23-15-26(33(18-23)17-19-5-4-7-22(29)13-19)28(35)31-12-11-20-6-2-3-8-25(20)30/h2-10,13-14,23,26,32,34H,11-12,15-18H2,1H3,(H,31,35)/t23-,26-/m0/s1
• InChIKey: BRNCEZLJJXIKHF-OZXSUGGESA-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-hydroxy-5-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(2-hydroxy-5-methoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.676001
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.459927
• LogD (pH = 7.4): 2.6370878
• Log P: 3.7170832
• 摩尔折射率: 139.886 cm^3
• 极化性: 54.25926 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.12
• LOG S: -4.52
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 9