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

• ChemBase编号: 657985
• 分子式: C24H27N5O4S
• 平均质量: 481.56728
• 单一同位素质量: 481.17837537
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(OC)cccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H27N5O4S/c1-32-22-10-5-4-7-16(22)13-28-14-18(29-15-20(26-27-29)24(31)33-2)12-21(28)23(30)25-17-8-6-9-19(11-17)34-3/h4-11,15,18,21H,12-14H2,1-3H3,(H,25,30)/t18-,21+/m1/s1
• InChIKey: RQVQZZJKCVBWID-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.16226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5216393
• LogD (pH = 7.4): 3.4517992
• Log P: 3.4956641
• 摩尔折射率: 143.4993 cm^3
• 极化性: 50.34713 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: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.14
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6