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

• ChemBase编号: 346915
• 分子式: C26H26N6O3
• 平均质量: 470.52304
• 单一同位素质量: 470.20663872
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1nc2c(cc1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H26N6O3/c1-35-26(34)23-17-32(30-29-23)21-13-24(31(16-21)15-18-7-3-2-4-8-18)25(33)27-14-20-12-11-19-9-5-6-10-22(19)28-20/h2-12,17,21,24H,13-16H2,1H3,(H,27,33)/t21-,24-/m0/s1
• InChIKey: HPROQTJLNFGFMJ-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.317116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5569074
• LogD (pH = 7.4): 2.8523498
• Log P: 2.9711494
• 摩尔折射率: 140.7305 cm^3
• 极化性: 51.386147 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.09
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7