4,5-dimethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 566965
• 分子式: C25H33N5O5S
• 平均质量: 515.62502
• 单一同位素质量: 515.22024018
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)CC1CCCCC1)C(=O)OC
• InChI: InChI=1S/C25H33N5O5S/c1-34-24(32)21-22(25(33)35-2)30(28-27-21)18-13-20(29(15-18)14-16-8-5-4-6-9-16)23(31)26-17-10-7-11-19(12-17)36-3/h7,10-12,16,18,20H,4-6,8-9,13-15H2,1-3H3,(H,26,31)/t18-,20-/m0/s1
• InChIKey: LDOKHKINHRXVLN-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7562523
• LogD (pH = 7.4): 3.4699154
• Log P: 3.9666238
• 摩尔折射率: 150.0713 cm^3
• 极化性: 53.03104 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.03
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 7