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

• ChemBase编号: 521014
• 分子式: C27H27FN6O3
• 平均质量: 502.5400832
• 单一同位素质量: 502.21286697
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c2c(ncc1)cccc2)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)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C27H27FN6O3/c1-37-27(36)24-17-34(32-31-24)21-14-25(26(35)30-12-10-18-6-8-20(28)9-7-18)33(16-21)15-19-11-13-29-23-5-3-2-4-22(19)23/h2-9,11,13,17,21,25H,10,12,14-16H2,1H3,(H,30,35)/t21-,25+/m1/s1
• InChIKey: NGRGAHUTMOIAMO-BWKNWUBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4398155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4798981
• LogD (pH = 7.4): 3.0476184
• Log P: 3.3210409
• 摩尔折射率: 146.2241 cm^3
• 极化性: 52.89132 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.6
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8