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

• ChemBase编号: 865824
• 分子式: C27H28F3N5O4
• 平均质量: 543.5375296
• 单一同位素质量: 543.20933906
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCc1cccc(c1)C(F)(F)F)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H28F3N5O4/c1-38-22-10-8-18(9-11-22)6-4-12-34-16-21(35-17-23(32-33-35)26(37)39-2)14-24(34)25(36)31-15-19-5-3-7-20(13-19)27(28,29)30/h3-11,13,17,21,24H,12,14-16H2,1-2H3,(H,31,36)/b6-4+/t21-,24-/m0/s1
• InChIKey: HVISMYWOCNAZFV-FAJVEGQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8116288
• LogD (pH = 7.4): 3.978371
• Log P: 4.0621157
• 摩尔折射率: 150.0869 cm^3
• 极化性: 51.898933 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.42
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8