methyl 1-[(3R,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 446648
• 分子式: C24H27FN6O3
• 平均质量: 466.5079832
• 单一同位素质量: 466.21286697
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1nc(ccc1)C)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)Cc1cccc(n1)C
• InChI: InChI=1S/C24H27FN6O3/c1-16-4-3-5-19(27-16)13-30-14-20(31-15-21(28-29-31)24(33)34-2)12-22(30)23(32)26-11-10-17-6-8-18(25)9-7-17/h3-9,15,20,22H,10-14H2,1-2H3,(H,26,32)/t20-,22+/m1/s1
• InChIKey: FHLKMXZJBWHHPQ-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-[(6-methylpyridin-2-yl)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-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.288485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6189387
• LogD (pH = 7.4): 2.1453838
• Log P: 2.1585557
• 摩尔折射率: 134.2152 cm^3
• 极化性: 47.200615 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.03
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8