3-amino-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 437394
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: C1(C(=O)O)(CN(Cc2n[nH]c(c2)C(C)(C)C)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-12(2,3)10-6-9(15-16-10)7-17-5-4-13(14,8-17)11(18)19/h6H,4-5,7-8,14H2,1-3H3,(H,15,16)(H,18,19)
• InChIKey: WWXCEZHNBYWSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0798861
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8557208
• LogD (pH = 7.4): -1.6613657
• Log P: -1.6600863
• 摩尔折射率: 72.9501 cm^3
• 极化性: 28.320002 Å^3
• 极化表面积: 95.24 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: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -3.86
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4