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

• ChemBase编号: 402402
• 分子式: C24H25ClFN5O3
• 平均质量: 485.9384032
• 单一同位素质量: 485.16299559
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(Cl)cc1)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc(cc1)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClFN5O3/c1-34-24(33)21-15-31(29-28-21)20-12-22(30(14-20)13-17-2-6-18(25)7-3-17)23(32)27-11-10-16-4-8-19(26)9-5-16/h2-9,15,20,22H,10-14H2,1H3,(H,27,32)/t20-,22-/m0/s1
• InChIKey: BDWLVQMUSOOSGO-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.857327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.922662
• LogD (pH = 7.4): 3.7357757
• Log P: 3.7674308
• 摩尔折射率: 137.1076 cm^3
• 极化性: 48.217796 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: 5.04
• LOG S: -5.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8