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

• ChemBase编号: 837434
• 分子式: C24H32FN5O3
• 平均质量: 457.5409832
• 单一同位素质量: 457.24891813
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC1CCCCC1)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)CC1CCCCC1
• InChI: InChI=1S/C24H32FN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-5-3-2-4-6-18)23(31)26-12-11-17-7-9-19(25)10-8-17/h7-10,16,18,20,22H,2-6,11-15H2,1H3,(H,26,31)/t20-,22+/m1/s1
• InChIKey: WLDUXOHGFLUNDP-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-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: 14.522168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87634677
• LogD (pH = 7.4): 2.649923
• Log P: 3.5531962
• 摩尔折射率: 133.4352 cm^3
• 极化性: 47.053734 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: 5.15
• LOG S: -5.47
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8