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

• ChemBase编号: 357244
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1c(OC)cccc1)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C27H31N5O4/c1-35-25-13-7-6-11-21(25)12-8-16-31-18-22(32-19-23(29-30-32)27(34)36-2)17-24(31)26(33)28-15-14-20-9-4-3-5-10-20/h3-13,19,22,24H,14-18H2,1-2H3,(H,28,33)/b12-8+/t22-,24-/m0/s1
• InChIKey: RJEASPZARYFXKL-YOMMFPPPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-[(2E)-3-(2-methoxyphenyl)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-(2-methoxyphenyl)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-methoxyphenyl)-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

• Acid pKa: 14.867262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3554707
• LogD (pH = 7.4): 3.4111078
• Log P: 3.4729285
• 摩尔折射率: 148.8682 cm^3
• 极化性: 52.659866 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.58
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9