3-amino-1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 335260
• 分子式: C12H25N3O2
• 平均质量: 243.3458
• 单一同位素质量: 243.19467706
• SMILES: C1(C(=O)O)(CN(CC(CN(C)C)(C)C)CC1)N
• Canonical SMILES: CN(CC(CN1CCC(C1)(N)C(=O)O)(C)C)C
• InChI: InChI=1S/C12H25N3O2/c1-11(2,7-14(3)4)8-15-6-5-12(13,9-15)10(16)17/h5-9,13H2,1-4H3,(H,16,17)
• InChIKey: QIYJUNKKJSUYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0144186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.434102
• LogD (pH = 7.4): -3.8753726
• Log P: -2.7594447
• 摩尔折射率: 68.2727 cm^3
• 极化性: 27.194433 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.23
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5