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

• ChemBase编号: 678167
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(C)(C)C)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C27H33N5O3/c1-27(2,3)18-31-16-21(32-17-22(29-30-32)26(34)35-4)15-23(31)25(33)28-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21,23-24H,15-16,18H2,1-4H3,(H,28,33)/t21-,23+/m1/s1
• InChIKey: YKTFQXLSXJGDIA-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.692843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2836103
• LogD (pH = 7.4): 3.9730124
• Log P: 4.414094
• 摩尔折射率: 145.1439 cm^3
• 极化性: 52.13881 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: 5.34
• LOG S: -5.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8