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

• ChemBase编号: 355664
• 分子式: C24H27N5O6
• 平均质量: 481.50108
• 单一同位素质量: 481.19613361
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1ccc(cc1)C)C(=O)NCc1occc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)Cc1ccc(cc1)C)C(=O)OC
• InChI: InChI=1S/C24H27N5O6/c1-15-6-8-16(9-7-15)13-28-14-17(11-19(28)22(30)25-12-18-5-4-10-35-18)29-21(24(32)34-3)20(26-27-29)23(31)33-2/h4-10,17,19H,11-14H2,1-3H3,(H,25,30)/t17-,19-/m0/s1
• InChIKey: KKKKHYOZUISCED-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6877365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2406229
• LogD (pH = 7.4): 2.183714
• Log P: 2.2291691
• 摩尔折射率: 136.6663 cm^3
• 极化性: 47.940777 Å^3
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.42
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 8