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

• ChemBase编号: 501199
• 分子式: C23H24F3N5O3S
• 平均质量: 507.5285696
• 单一同位素质量: 507.15519531
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(Cc2c(ccs2)C)C1)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)Cc1sccc1C
• InChI: InChI=1S/C23H24F3N5O3S/c1-14-6-7-35-20(14)13-30-11-17(31-12-18(28-29-31)22(33)34-2)9-19(30)21(32)27-10-15-4-3-5-16(8-15)23(24,25)26/h3-8,12,17,19H,9-11,13H2,1-2H3,(H,27,32)/t17-,19+/m1/s1
• InChIKey: GKSVTADTPNINIZ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2040143
• LogD (pH = 7.4): 3.7664585
• Log P: 4.0361743
• 摩尔折射率: 135.2362 cm^3
• 极化性: 46.394913 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.82
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7