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

• ChemBase编号: 473435
• 分子式: C26H30FN5O4
• 平均质量: 495.5459032
• 单一同位素质量: 495.22818269
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(c(c1)C)OC)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN5O4/c1-17-12-19(6-9-24(17)35-2)14-31-15-21(32-16-22(29-30-32)26(34)36-3)13-23(31)25(33)28-11-10-18-4-7-20(27)8-5-18/h4-9,12,16,21,23H,10-11,13-15H2,1-3H3,(H,28,33)/t21-,23+/m1/s1
• InChIKey: GOLBQTYDBSSFKQ-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-[(4-methoxy-3-methylphenyl)methyl]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-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-1-(4-methoxy-3-methylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.323464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1218882
• LogD (pH = 7.4): 3.403889
• Log P: 3.5191362
• 摩尔折射率: 143.8072 cm^3
• 极化性: 50.608727 Å^3
• 极化表面积: 98.58 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: 4.75
• LOG S: -5.51
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8