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

• ChemBase编号: 354411
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(F)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)F
• InChI: InChI=1S/C24H30FN3O2/c1-30-10-9-26-24(29)23-14-21(27-15-17-5-4-8-20(25)11-17)16-28(23)22-12-18-6-2-3-7-19(18)13-22/h2-8,11,21-23,27H,9-10,12-16H2,1H3,(H,26,29)/t21-,23+/m1/s1
• InChIKey: YJEIHJAAMNDEMK-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47185108
• LogD (pH = 7.4): 1.1923234
• Log P: 2.8136303
• 摩尔折射率: 116.0478 cm^3
• 极化性: 45.00852 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.62
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7