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

• ChemBase编号: 704730
• 分子式: C29H36N6O3S
• 平均质量: 548.69954
• 单一同位素质量: 548.25696004
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C1CCN(CC1)CCc1ccccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C29H36N6O3S/c1-38-29(37)26-20-35(32-31-26)24-18-27(28(36)30-22-9-6-10-25(17-22)39-2)34(19-24)23-12-15-33(16-13-23)14-11-21-7-4-3-5-8-21/h3-10,17,20,23-24,27H,11-16,18-19H2,1-2H3,(H,30,36)/t24-,27-/m0/s1
• InChIKey: GAFOZYYABFYZLX-IGKIAQTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.048847422
• LogD (pH = 7.4): 1.9734393
• Log P: 3.9688027
• 摩尔折射率: 167.2422 cm^3
• 极化性: 59.584007 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.68
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8