methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 547629
• 分子式: C25H28ClN5O3
• 平均质量: 481.97452
• 单一同位素质量: 481.18806746
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(C)cccc1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1ccccc1C
• InChI: InChI=1S/C25H28ClN5O3/c1-17-6-3-4-8-19(17)14-30-15-21(31-16-22(28-29-31)25(33)34-2)13-23(30)24(32)27-11-10-18-7-5-9-20(26)12-18/h3-9,12,16,21,23H,10-11,13-15H2,1-2H3,(H,27,32)/t21-,23-/m0/s1
• InChIKey: LTNZISKEXXBFRL-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-(2-methylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.483869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.304934
• LogD (pH = 7.4): 3.867959
• Log P: 4.13815
• 摩尔折射率: 141.9324 cm^3
• 极化性: 50.267014 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.35
• LOG S: -6.05
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8