methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 565105
• 分子式: C24H26ClN5O4
• 平均质量: 483.94734
• 单一同位素质量: 483.16733202
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(cc1)O)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H26ClN5O4/c1-34-24(33)21-15-30(28-27-21)19-12-22(29(14-19)13-17-5-7-20(31)8-6-17)23(32)26-10-9-16-3-2-4-18(25)11-16/h2-8,11,15,19,22,31H,9-10,12-14H2,1H3,(H,26,32)/t19-,22-/m0/s1
• InChIKey: TUWKIQJLXJMJAT-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0405073
• LogD (pH = 7.4): 3.228077
• Log P: 3.3211637
• 摩尔折射率: 138.8721 cm^3
• 极化性: 49.137344 Å^3
• 极化表面积: 109.58 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: 2
• Log P: 4.23
• LOG S: -5.33
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 8