(2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 557362
• 分子式: C31H37N3O3
• 平均质量: 499.64378
• 单一同位素质量: 499.28349206
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C31H37N3O3/c1-36-15-14-32-31(35)30-19-27(21-34(30)28-17-25-11-5-6-12-26(25)18-28)33-20-24-10-7-13-29(16-24)37-22-23-8-3-2-4-9-23/h2-13,16,27-28,30,33H,14-15,17-22H2,1H3,(H,32,35)/t27-,30-/m0/s1
• InChIKey: CAXZXKNNJPSHQY-FIBWVYCGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[3-(benzyloxy)benzyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.354126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9056681
• LogD (pH = 7.4): 2.5168962
• Log P: 4.2377305
• 摩尔折射率: 146.9072 cm^3
• 极化性: 57.485344 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.87
• LOG S: -5.11
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10