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

• ChemBase编号: 555327
• 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)NCC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H35N3O2/c1-5-27-26(30)24-14-22(28-15-21-10-11-25(31-4)18(3)17(21)2)16-29(24)23-12-19-8-6-7-9-20(19)13-23/h6-11,22-24,28H,5,12-16H2,1-4H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: SPBXYKPTXDTJSV-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.635946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44509593
• LogD (pH = 7.4): 2.0574894
• Log P: 3.9438834
• 摩尔折射率: 126.0821 cm^3
• 极化性: 48.887585 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -4.16
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5