3-amino-1-[(3-fluoropyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 772790
• 分子式: C11H14FN3O2
• 平均质量: 239.2461632
• 单一同位素质量: 239.10700492
• SMILES: C1(C(=O)O)(CN(Cc2c(F)cncc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccncc1F
• InChI: InChI=1S/C11H14FN3O2/c12-9-5-14-3-1-8(9)6-15-4-2-11(13,7-15)10(16)17/h1,3,5H,2,4,6-7,13H2,(H,16,17)
• InChIKey: HKZVMODKRWEETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(3-fluoropyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-[(3-fluoropyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(3-fluoropyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7556226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.939475
• LogD (pH = 7.4): -2.5990646
• Log P: -2.6032403
• 摩尔折射率: 59.301 cm^3
• 极化性: 23.049156 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.61
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3