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

• ChemBase编号: 319015
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cocc1)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)Cc1cocc1
• InChI: InChI=1S/C22H25N5O4/c1-30-22(29)19-14-27(25-24-19)18-11-20(26(13-18)12-17-8-10-31-15-17)21(28)23-9-7-16-5-3-2-4-6-16/h2-6,8,10,14-15,18,20H,7,9,11-13H2,1H3,(H,23,28)/t18-,20+/m1/s1
• InChIKey: PKBFZDBLTDMIEU-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1370792
• LogD (pH = 7.4): 2.1114132
• Log P: 2.1609297
• 摩尔折射率: 124.5998 cm^3
• 极化性: 43.523136 Å^3
• 极化表面积: 102.49 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: 8
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.66
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8