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

• ChemBase编号: 419305
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)CC)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccs1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C23H27N5O3S/c1-3-16-6-8-17(9-7-16)13-27-14-18(28-15-20(25-26-28)23(30)31-2)11-21(27)22(29)24-12-19-5-4-10-32-19/h4-10,15,18,21H,3,11-14H2,1-2H3,(H,24,29)/t18-,21+/m1/s1
• InChIKey: QCGXDEMOFTZHMQ-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3317723
• LogD (pH = 7.4): 3.5152283
• Log P: 3.6028943
• 摩尔折射率: 133.8635 cm^3
• 极化性: 47.063328 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: 3.32
• LOG S: -5.14
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7