methyl 1-[(3R,5S)-1-benzyl-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 496402
• 分子式: C24H26ClN5O3
• 平均质量: 467.94794
• 单一同位素质量: 467.1724174
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C24H26ClN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-6-3-2-4-7-18)23(31)26-11-10-17-8-5-9-19(25)12-17/h2-9,12,16,20,22H,10-11,13-15H2,1H3,(H,26,31)/t20-,22+/m1/s1
• InChIKey: KCFYLZCRIBBHFQ-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0307283
• LogD (pH = 7.4): 3.4522626
• Log P: 3.624729
• 摩尔折射率: 136.8912 cm^3
• 极化性: 48.505814 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.4
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8