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

• ChemBase编号: 562527
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(n[nH]c1)c1ccc(cc1)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C28H35N5O3/c1-35-12-11-29-28(34)26-15-23(18-33(26)24-13-20-5-3-4-6-21(20)14-24)30-16-22-17-31-32-27(22)19-7-9-25(36-2)10-8-19/h3-10,17,23-24,26,30H,11-16,18H2,1-2H3,(H,29,34)(H,31,32)/t23-,26+/m1/s1
• InChIKey: UPYIJDBKRCAGNA-BVAGGSTKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475373
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5160564
• LogD (pH = 7.4): 1.1005541
• Log P: 2.8505168
• 摩尔折射率: 140.7462 cm^3
• 极化性: 55.63783 Å^3
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.11
• LOG S: -3.48
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 8