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

• ChemBase编号: 611621
• 分子式: C22H28FN5O3
• 平均质量: 429.4878232
• 单一同位素质量: 429.217618
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC=C(C)C)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)CC=C(C)C
• InChI: InChI=1S/C22H28FN5O3/c1-15(2)9-11-27-13-18(28-14-19(25-26-28)22(30)31-3)12-20(27)21(29)24-10-8-16-4-6-17(23)7-5-16/h4-7,9,14,18,20H,8,10-13H2,1-3H3,(H,24,29)/t18-,20+/m1/s1
• InChIKey: DGXURBHVWZVOPP-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2905588
• LogD (pH = 7.4): 2.654558
• Log P: 2.8001592
• 摩尔折射率: 126.8084 cm^3
• 极化性: 43.857845 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: 4.2
• LOG S: -4.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8