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

• ChemBase编号: 589569
• 分子式: C27H32ClN3O3
• 平均质量: 482.01428
• 单一同位素质量: 481.21321958
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C27H32ClN3O3/c1-33-14-13-29-27(32)25-15-22(18-31(25)17-19-7-10-21(28)11-8-19)30-16-20-9-12-26(34-2)24-6-4-3-5-23(20)24/h3-12,22,25,30H,13-18H2,1-2H3,(H,29,32)/t22-,25-/m0/s1
• InChIKey: BOQNKESAUFRWRS-DHLKQENFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.529902
• LogD (pH = 7.4): 1.636817
• Log P: 3.7184618
• 摩尔折射率: 135.8148 cm^3
• 极化性: 54.449165 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 4.84
• LOG S: -3.72
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8