methyl 1-[(3R,5S)-5-[(diphenylmethyl)carbamoyl]-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 341964
• 分子式: C32H30N6O3
• 平均质量: 546.619
• 单一同位素质量: 546.23793885
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc2c(nccc2)cc1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc2c(c1)cccn2)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H30N6O3/c1-41-32(40)28-21-38(36-35-28)26-18-29(37(20-26)19-22-14-15-27-25(17-22)13-8-16-33-27)31(39)34-30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-17,21,26,29-30H,18-20H2,1H3,(H,34,39)/t26-,29+/m1/s1
• InChIKey: XVJDGKVBJJHKNE-UHSQPCAPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[(diphenylmethyl)carbamoyl]-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-(diphenylmethylcarbamoyl)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-{[(diphenylmethyl)amino]carbonyl}-1-(6-quinolinylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.565378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.036823
• LogD (pH = 7.4): 4.490933
• Log P: 4.673918
• 摩尔折射率: 165.5355 cm^3
• 极化性: 60.984077 Å^3
• 极化表面积: 102.24 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: 8
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.5
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8