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

• ChemBase编号: 769782
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)OC)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C23H33N5O4/c1-5-16(6-2)13-27-14-18(28-15-20(25-26-28)23(30)32-4)11-21(27)22(29)24-12-17-7-9-19(31-3)10-8-17/h7-10,15-16,18,21H,5-6,11-14H2,1-4H3,(H,24,29)/t18-,21+/m1/s1
• InChIKey: KBYCOJDLPUITHJ-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.822751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34165016
• LogD (pH = 7.4): 2.1157773
• Log P: 2.983319
• 摩尔折射率: 132.1282 cm^3
• 极化性: 46.933113 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.6
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7