methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 392468
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C(C)C)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H31N5O3S/c1-17(2)19-10-8-18(9-11-19)14-30-15-21(31-16-23(28-29-31)26(33)34-3)13-24(30)25(32)27-20-6-5-7-22(12-20)35-4/h5-12,16-17,21,24H,13-15H2,1-4H3,(H,27,32)/t21-,24+/m1/s1
• InChIKey: BRHYKIZXQFIJBC-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(4-isopropylphenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-1-(4-isopropylbenzyl)-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.162265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5309234
• LogD (pH = 7.4): 4.790198
• Log P: 4.8983445
• 摩尔折射率: 151.2269 cm^3
• 极化性: 53.25703 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: 5.93
• LOG S: -6.44
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6