methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 551139
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(cc1)CC)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NC1CCCCCC1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C25H35N5O3/c1-3-18-10-12-19(13-11-18)15-29-16-21(30-17-22(27-28-30)25(32)33-2)14-23(29)24(31)26-20-8-6-4-5-7-9-20/h10-13,17,20-21,23H,3-9,14-16H2,1-2H3,(H,26,31)/t21-,23-/m0/s1
• InChIKey: CXGQPGUQFMTZKB-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-[(cycloheptylamino)carbonyl]-1-(4-ethylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.956331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6285684
• LogD (pH = 7.4): 4.041356
• Log P: 4.209379
• 摩尔折射率: 137.9762 cm^3
• 极化性: 49.116394 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6