methyl (2S)-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 526447
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-25-18(24)16-10-6-12-22(16)17(23)15-13-21(20-19-15)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3/t16-/m0/s1
• InChIKey: RZXWZQBEHZVLAB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4034069
• LogD (pH = 7.4): 2.4034069
• Log P: 2.4034069
• 摩尔折射率: 103.9268 cm^3
• 极化性: 35.18958 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.24
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6