methyl 1-[(3S,5S)-1-(2-ethylbutyl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 352285
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C23H33N5O3/c1-4-17(5-2)14-27-15-19(28-16-20(25-26-28)23(30)31-3)13-21(27)22(29)24-12-11-18-9-7-6-8-10-18/h6-10,16-17,19,21H,4-5,11-15H2,1-3H3,(H,24,29)/t19-,21-/m0/s1
• InChIKey: PVELELSWVVEFTH-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.36
• 极化表面积: 89.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.15647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75855654
• LogD (pH = 7.4): 2.5322866
• Log P: 3.4296515
• 摩尔折射率: 130.42 cm^3
• 极化性: 46.242214 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 11