(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 768071
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C25H28ClN3O2/c1-27-25(30)23-13-20(16-29(23)15-17-7-10-19(26)11-8-17)28-14-22-21-6-4-3-5-18(21)9-12-24(22)31-2/h3-12,20,23,28H,13-16H2,1-2H3,(H,27,30)/t20-,23-/m0/s1
• InChIKey: LBYKTQOOPNTTNS-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-{[(2-methoxy-1-naphthyl)methyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7156825
• LogD (pH = 7.4): 2.2083564
• Log P: 3.7654374
• 摩尔折射率: 124.7713 cm^3
• 极化性: 50.082005 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -3.52
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6