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

• ChemBase编号: 553523
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C29H33N3O2/c1-30-29(33)28-17-25(19-32(28)26-15-23-11-5-6-12-24(23)16-26)31-18-22-10-7-13-27(14-22)34-20-21-8-3-2-4-9-21/h2-14,25-26,28,31H,15-20H2,1H3,(H,30,33)/t25-,28-/m0/s1
• InChIKey: POLSYEMDERPUFW-LSYYVWMOSA-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-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[3-(benzyloxy)benzyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.5781145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8745225
• LogD (pH = 7.4): 2.556003
• Log P: 4.2847056
• 摩尔折射率: 135.8637 cm^3
• 极化性: 53.12521 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: 4.57
• LOG S: -4.73
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8