(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 478328
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(ccc(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C26H35N3O2/c1-18-8-9-19(2)22(12-18)16-28-23-15-25(26(30)27-10-11-31-3)29(17-23)24-13-20-6-4-5-7-21(20)14-24/h4-9,12,23-25,28H,10-11,13-17H2,1-3H3,(H,27,30)/t23-,25+/m1/s1
• InChIKey: PAZJVZLFJUZWAG-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.572747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2833302
• LogD (pH = 7.4): 1.7490653
• Log P: 3.6977713
• 摩尔折射率: 125.9138 cm^3
• 极化性: 48.90339 Å^3

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -4.1