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

• ChemBase编号: 516820
• 分子式: C22H31N5O3S
• 平均质量: 445.57824
• 单一同位素质量: 445.21476088
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C22H31N5O3S/c1-5-15(6-2)12-26-13-17(27-14-19(24-25-27)22(29)30-3)11-20(26)21(28)23-16-8-7-9-18(10-16)31-4/h7-10,14-15,17,20H,5-6,11-13H2,1-4H3,(H,23,28)/t17-,20+/m1/s1
• InChIKey: SCGJDPDEXUMQDF-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.162718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5897179
• LogD (pH = 7.4): 3.3544676
• Log P: 4.062303
• 摩尔折射率: 135.3697 cm^3
• 极化性: 47.43901 Å^3
• 极化表面积: 89.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.89
• 极化表面积: 89.35 Å^2