methyl 1-[(3R,5S)-5-[(diphenylmethyl)carbamoyl]-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 856985
• 分子式: C33H32N6O4
• 平均质量: 576.64498
• 单一同位素质量: 576.24850353
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1nc2c(OC)cccc2cc1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc2c(n1)c(OC)ccc2)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H32N6O4/c1-42-29-15-9-14-24-16-17-25(34-31(24)29)19-38-20-26(39-21-27(36-37-39)33(41)43-2)18-28(38)32(40)35-30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-17,21,26,28,30H,18-20H2,1-2H3,(H,35,40)/t26-,28+/m1/s1
• InChIKey: AOAZUPGBDKQNQF-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[(diphenylmethyl)carbamoyl]-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-(diphenylmethylcarbamoyl)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-5-{[(diphenylmethyl)amino]carbonyl}-1-[(8-methoxy-2-quinolinyl)methyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.431921
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.0142612
• LogD (pH = 7.4): 4.582485
• Log P: 4.5977182
• 摩尔折射率: 171.4765 cm^3
• 极化性: 63.50085 Å^3
• 极化表面积: 111.47 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: 9
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.42
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 8