methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 794038
• 分子式: C24H30F3N5O3
• 平均质量: 493.5219096
• 单一同位素质量: 493.23007451
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC1CCCCC1)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)CC1CCCCC1
• InChI: InChI=1S/C24H30F3N5O3/c1-35-23(34)20-15-32(30-29-20)19-11-21(31(14-19)13-16-6-3-2-4-7-16)22(33)28-12-17-8-5-9-18(10-17)24(25,26)27/h5,8-10,15-16,19,21H,2-4,6-7,11-14H2,1H3,(H,28,33)/t19-,21+/m1/s1
• InChIKey: JROHFOLLKDUPAV-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-1-(cyclohexylmethyl)-5-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.564014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3861763
• LogD (pH = 7.4): 3.160062
• Log P: 3.9996817
• 摩尔折射率: 134.4375 cm^3
• 极化性: 46.63551 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 5.67
• LOG S: -6.09
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7