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

• ChemBase编号: 632082
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC(C)(C)C)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@@H](CN1CC(C)(C)C)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C22H31N5O4/c1-22(2,3)14-26-12-16(27-13-18(24-25-27)21(29)31-5)10-19(26)20(28)23-11-15-6-8-17(30-4)9-7-15/h6-9,13,16,19H,10-12,14H2,1-5H3,(H,23,28)/t16-,19-/m0/s1
• InChIKey: IYVSKDDYKFKZEU-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32733056
• LogD (pH = 7.4): 2.0214062
• Log P: 2.4721828
• 摩尔折射率: 127.3243 cm^3
• 极化性: 45.097057 Å^3
• 极化表面积: 98.58 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: 8
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.75
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7