(3S,4R)-1-(6-aminopyrimidin-4-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 341876
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: [C@@H]1([C@@H](CN(c2cc(ncn2)N)C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)c1ncnc(c1)N
• InChI: InChI=1S/C14H15N5O2/c15-12-5-13(18-8-17-12)19-6-10(11(7-19)14(20)21)9-1-3-16-4-2-9/h1-5,8,10-11H,6-7H2,(H,20,21)(H2,15,17,18)/t10-,11+/m0/s1
• InChIKey: IYBYSRJUVGGJFM-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-aminopyrimidin-4-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-aminopyrimidin-4-yl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(6-aminopyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5582988
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7067502
• LogD (pH = 7.4): -1.9622641
• Log P: -1.6504015
• 摩尔折射率: 78.5149 cm^3
• 极化性: 28.541626 Å^3
• 极化表面积: 105.23 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: -0.06
• LOG S: 0.47
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3