(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 611474
• 分子式: C22H26ClF2N3O2
• 平均质量: 437.9105464
• 单一同位素质量: 437.16816121
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(F)cccc1F)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H26ClF2N3O2/c1-30-10-9-26-22(29)21-11-16(27-12-17-19(24)7-4-8-20(17)25)14-28(21)13-15-5-2-3-6-18(15)23/h2-8,16,21,27H,9-14H2,1H3,(H,26,29)/t16-,21-/m0/s1
• InChIKey: JKRYTNOJGWGAGR-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-4-[(2,6-difluorobenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.595625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81512743
• LogD (pH = 7.4): 2.5491226
• Log P: 3.1720603
• 摩尔折射率: 113.3342 cm^3
• 极化性: 43.7966 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -3.31
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8