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

• ChemBase编号: 397883
• 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)Cc1c(OCC=C)cccc1)C(=O)NCc1ncccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NCc1ccccn1)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C27H30N6O6/c1-4-13-39-22-11-6-5-9-18(22)16-32-17-20(14-21(32)25(34)29-15-19-10-7-8-12-28-19)33-24(27(36)38-3)23(30-31-33)26(35)37-2/h4-12,20-21H,1,13-17H2,2-3H3,(H,29,34)/t20-,21-/m0/s1
• InChIKey: XFBITWWGEFJFCQ-SFTDATJTSA-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-[(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-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5-[(pyridin-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-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 12.935744
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3245249
• LogD (pH = 7.4): 2.067652
• Log P: 2.092879
• 摩尔折射率: 152.181 cm^3
• 极化性: 54.33899 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: 1.35
• LOG S: -4.98
• 极化表面积: 137.77 Å^2
• 可自由旋转的化学键: 11