methyl 1-[(3S,5S)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 555208
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccco1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-32-24(31)21-17-29(27-26-21)19-15-22(23(30)25-12-11-18-7-3-2-4-8-18)28(16-19)13-5-9-20-10-6-14-33-20/h2-10,14,17,19,22H,11-13,15-16H2,1H3,(H,25,30)/b9-5+/t19-,22-/m0/s1
• InChIKey: DUIJJWAUFYVNNY-HKXRDNOSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3S,5S)-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-5-{[(2-phenylethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 摩尔折射率: 134.7959 cm^3
• 极化性: 47.02667 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.735812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7988894
• LogD (pH = 7.4): 2.6551137
• Log P: 2.6908464

Provided by Chembridge

• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 8
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.96