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

• ChemBase编号: 783633
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc(cc1)F)C/C=C/c1ccco1
• InChI: InChI=1S/C24H26FN5O4/c1-33-24(32)21-16-30(28-27-21)19-14-22(29(15-19)12-2-4-20-5-3-13-34-20)23(31)26-11-10-17-6-8-18(25)9-7-17/h2-9,13,16,19,22H,10-12,14-15H2,1H3,(H,26,31)/b4-2+/t19-,22+/m1/s1
• InChIKey: HPJYVJZHLJWRCJ-COYYOFOTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9397899
• LogD (pH = 7.4): 2.7976515
• Log P: 2.8335485
• 摩尔折射率: 135.0123 cm^3
• 极化性: 46.737686 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

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.2
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 9