(2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 783594
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1n(cc(n1)COc1c(CN(C)C)cccc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CN(Cc1ccccc1OCc1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C17H23N5O3/c1-21(2)9-12-5-3-4-6-16(12)25-11-13-10-22(20-19-13)14-7-15(17(23)24)18-8-14/h3-6,10,14-15,18H,7-9,11H2,1-2H3,(H,23,24)/t14-,15-/m0/s1
• InChIKey: QURKJBMXZDDLMY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-{2-[(dimethylamino)methyl]phenoxymethyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-[4-({2-[(dimethylamino)methyl]phenoxy}methyl)-1H-1,2,3-triazol-1-yl]-L-proline

理论计算性质

JChem

• Acid pKa: 0.9851307
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.147441
• LogD (pH = 7.4): -2.3756263
• Log P: -1.6544161
• 摩尔折射率: 103.5356 cm^3
• 极化性: 35.958225 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.89
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7