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

• ChemBase编号: 859648
• 分子式: C24H24F3N5O4
• 平均质量: 503.4736696
• 单一同位素质量: 503.17803893
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1occc1)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/c1ccco1
• InChI: InChI=1S/C24H24F3N5O4/c1-35-23(34)20-15-32(30-29-20)18-12-21(31(14-18)9-3-7-19-8-4-10-36-19)22(33)28-13-16-5-2-6-17(11-16)24(25,26)27/h2-8,10-11,15,18,21H,9,12-14H2,1H3,(H,28,33)/b7-3+/t18-,21-/m0/s1
• InChIKey: DVCWWCKQBMGJGP-IFHWPTJOSA-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-({[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-(furan-2-yl)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-(2-furyl)-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: 13.2462435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4351127
• LogD (pH = 7.4): 3.2483594
• Log P: 3.2800338
• 摩尔折射率: 136.0146 cm^3
• 极化性: 46.34368 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.94
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8