methyl (2S)-1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 788364
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)nnn(c1)C1CCCCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C15H22N4O3/c1-22-15(21)13-8-5-9-18(13)14(20)12-10-19(17-16-12)11-6-3-2-4-7-11/h10-11,13H,2-9H2,1H3/t13-/m0/s1
• InChIKey: XWFZFDFYJAFPSK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(1-cyclohexyl-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): 1.7449744
• LogD (pH = 7.4): 1.7449744
• Log P: 1.7449744
• 摩尔折射率: 90.9724 cm^3
• 极化性: 30.515135 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.41
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3