3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 580739
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: C1(C(=O)O)(CN(Cc2cnc(cc2)OCC)CC1)N
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-2-19-11-4-3-10(7-15-11)8-16-6-5-13(14,9-16)12(17)18/h3-4,7H,2,5-6,8-9,14H2,1H3,(H,17,18)
• InChIKey: TXYVGRWNSMTCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(6-ethoxypyridin-3-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.2508948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6133366
• LogD (pH = 7.4): -1.9894145
• Log P: -2.0013764
• 摩尔折射率: 70.6099 cm^3
• 极化性: 27.695545 Å^3
• 极化表面积: 88.68 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -3.72
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5