4,5-dimethyl 1-[(3S,5S)-1-[(4-methoxy-3-methylphenyl)methyl]-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 391863
• 分子式: C30H32N6O6
• 平均质量: 572.61168
• 单一同位素质量: 572.23833277
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)NCc1nc2c(cc1)cccc2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1n(nnc1C(=O)OC)[C@H]1C[C@H](N(C1)Cc1ccc(c(c1)C)OC)C(=O)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C30H32N6O6/c1-18-13-19(9-12-25(18)40-2)16-35-17-22(36-27(30(39)42-4)26(33-34-36)29(38)41-3)14-24(35)28(37)31-15-21-11-10-20-7-5-6-8-23(20)32-21/h5-13,22,24H,14-17H2,1-4H3,(H,31,37)/t22-,24-/m0/s1
• InChIKey: PSEWRYBQFZSHGZ-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)methyl]-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-((3S,5S)-1-(4-methoxy-3-methylbenzyl)-5-{[(2-quinolinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.090605
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.259497
• LogD (pH = 7.4): 3.2049584
• Log P: 3.2503777
• 摩尔折射率: 164.1377 cm^3
• 极化性: 60.12568 Å^3
• 极化表面积: 137.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.0
• 极化表面积: 137.77 Å^2
• 可自由旋转的化学键: 8