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

• ChemBase编号: 462854
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)NCc1cccs1)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C20H29N5O3S/c1-4-14(5-2)11-24-12-15(25-13-17(22-23-25)20(27)28-3)9-18(24)19(26)21-10-16-7-6-8-29-16/h6-8,13-15,18H,4-5,9-12H2,1-3H3,(H,21,26)/t15-,18+/m1/s1
• InChIKey: IFYCNGQGYRXTAT-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.690921
• LogD (pH = 7.4): 2.439631
• Log P: 3.0538719
• 摩尔折射率: 122.5549 cm^3
• 极化性: 43.097878 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.83
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7