4,5-dimethyl 1-[(3S,5S)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 843534
• 分子式: C31H32N6O6
• 平均质量: 584.62238
• 单一同位素质量: 584.23833277
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1c(OCC=C)cccc1)C(=O)NCc1nc2c(cc1)cccc2)C(=O)OC)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NCc1ccc2c(n1)cccc2)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C31H32N6O6/c1-4-15-43-26-12-8-6-10-21(26)18-36-19-23(37-28(31(40)42-3)27(34-35-37)30(39)41-2)16-25(36)29(38)32-17-22-14-13-20-9-5-7-11-24(20)33-22/h4-14,23,25H,1,15-19H2,2-3H3,(H,32,38)/t23-,25-/m0/s1
• InChIKey: WVUPJBFVPUJBJW-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-((3S,5S)-1-[2-(allyloxy)benzyl]-5-{[(2-quinolinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.122773
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.7009208
• LogD (pH = 7.4): 3.4425886
• Log P: 3.4682062
• 摩尔折射率: 168.2592 cm^3
• 极化性: 61.794643 Å^3
• 极化表面积: 137.77 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.2
• 极化表面积: 137.77 Å^2
• 可自由旋转的化学键: 11