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

• ChemBase编号: 321097
• 分子式: C26H31N5O4S
• 平均质量: 509.62044
• 单一同位素质量: 509.2096755
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(c(c(cc1)OC)C)C)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1C)C)OC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H31N5O4S/c1-16-17(2)24(34-3)10-9-18(16)13-30-14-20(31-15-22(28-29-31)26(33)35-4)12-23(30)25(32)27-19-7-6-8-21(11-19)36-5/h6-11,15,20,23H,12-14H2,1-5H3,(H,27,32)/t20-,23-/m0/s1
• InChIKey: OHYMVQSQIUVHJL-REWPJTCUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.062641
• LogD (pH = 7.4): 4.391062
• Log P: 4.522507
• 摩尔折射率: 153.5817 cm^3
• 极化性: 53.871418 Å^3
• 极化表面积: 98.58 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: 8
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.89
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6