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

• ChemBase编号: 678182
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(Cl)cccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccccc1Cl
• InChI: InChI=1S/C22H26ClN3O/c1-24-22(27)21-12-18(25-13-17-8-4-5-9-20(17)23)14-26(21)19-10-15-6-2-3-7-16(15)11-19/h2-9,18-19,21,25H,10-14H2,1H3,(H,24,27)/t18-,21+/m1/s1
• InChIKey: QPJFOBYTWJEOGI-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17694224
• LogD (pH = 7.4): 2.121129
• Log P: 3.3219488
• 摩尔折射率: 109.5927 cm^3
• 极化性: 42.85044 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.36
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5