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

• ChemBase编号: 597638
• 分子式: C29H27F2N5O3
• 平均质量: 531.5531864
• 单一同位素质量: 531.20819619
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)F)F)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)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C29H27F2N5O3/c1-39-29(38)25-18-36(34-33-25)22-15-26(35(17-22)16-19-12-13-23(30)24(31)14-19)28(37)32-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,22,26-27H,15-17H2,1H3,(H,32,37)/t22-,26+/m1/s1
• InChIKey: VZKNJNDCWCYDDK-GJZUVCINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.527644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.225378
• LogD (pH = 7.4): 4.7867365
• Log P: 4.801667
• 摩尔折射率: 152.047 cm^3
• 极化性: 53.72221 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8