4,5-dimethyl 1-[(3S,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 557311
• 分子式: C27H30N6O6
• 平均质量: 534.5637
• 单一同位素质量: 534.22268271
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCc1ncccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H](C[C@H]1C(=O)NCc1ccccn1)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C27H30N6O6/c1-37-21-11-9-18(10-12-21)7-6-14-32-17-20(15-22(32)25(34)29-16-19-8-4-5-13-28-19)33-24(27(36)39-3)23(30-31-33)26(35)38-2/h4-13,20,22H,14-17H2,1-3H3,(H,29,34)/b7-6+/t20-,22-/m0/s1
• InChIKey: RZVCFUWZAISKQA-RGVSTGCNSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(pyridin-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-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-((3S,5S)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 12.949928
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.06487
• LogD (pH = 7.4): 1.9353509
• Log P: 1.971545
• 摩尔折射率: 153.3369 cm^3
• 极化性: 54.412056 Å^3
• 极化表面积: 137.77 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 1.17
• LOG S: -5.04
• 极化表面积: 137.77 Å^2
• 可自由旋转的化学键: 9