3-amino-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 739935
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(C(=O)O)(CN(CC1)Cc1ccc(Oc2ncccn2)cc1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C16H18N4O3/c17-16(14(21)22)6-9-20(11-16)10-12-2-4-13(5-3-12)23-15-18-7-1-8-19-15/h1-5,7-8H,6,9-11,17H2,(H,21,22)
• InChIKey: IFCOFQLVFJTVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[4-(pyrimidin-2-yloxy)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2558857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4854311
• LogD (pH = 7.4): -1.3655204
• Log P: -1.3643267
• 摩尔折射率: 84.0926 cm^3
• 极化性: 32.770218 Å^3
• 极化表面积: 101.57 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: 7
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.74
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5