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

• ChemBase编号: 605575
• 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)NCc1ccc(OCc2ccccc2)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H33N3O2/c1-30-29(33)28-17-25(19-32(28)26-15-23-9-5-6-10-24(23)16-26)31-18-21-11-13-27(14-12-21)34-20-22-7-3-2-4-8-22/h2-14,25-26,28,31H,15-20H2,1H3,(H,30,33)/t25-,28+/m1/s1
• InChIKey: UULSYOONGJEAJD-NAKRPHOHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.723427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8430584
• LogD (pH = 7.4): 2.4947584
• Log P: 4.2847056
• 摩尔折射率: 135.8637 cm^3
• 极化性: 53.125175 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: -4.78
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8