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

• ChemBase编号: 694788
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(SC)cc1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)SC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H29N5O4S/c1-33-20-8-4-17(5-9-20)13-26-24(31)23-12-19(30-16-22(27-28-30)25(32)34-2)15-29(23)14-18-6-10-21(35-3)11-7-18/h4-11,16,19,23H,12-15H2,1-3H3,(H,26,31)/t19-,23+/m1/s1
• InChIKey: YHHNXOGDVQGVHB-XXBNENTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.569054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0697644
• LogD (pH = 7.4): 3.1385007
• Log P: 3.2025688
• 摩尔折射率: 146.5535 cm^3
• 极化性: 52.192234 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.78
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7