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

• ChemBase编号: 719178
• 分子式: C30H35F3N6O3
• 平均质量: 584.6325096
• 单一同位素质量: 584.27227367
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C1CCN(CC1)CCc1ccccc1)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)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C30H35F3N6O3/c1-42-29(41)26-20-39(36-35-26)25-17-27(28(40)34-18-22-8-5-9-23(16-22)30(31,32)33)38(19-25)24-11-14-37(15-12-24)13-10-21-6-3-2-4-7-21/h2-9,16,20,24-25,27H,10-15,17-19H2,1H3,(H,34,40)/t25-,27-/m0/s1
• InChIKey: DGXVNMOXVNTOBH-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10312985
• LogD (pH = 7.4): 1.9203491
• Log P: 3.9253387
• 摩尔折射率: 163.5112 cm^3
• 极化性: 57.581696 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.39
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9