(3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 615369
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2c(nc(nc2C)N)C)C1)c1ncccc1)C(=O)O
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H21N5O3/c1-10-12(11(2)22-18(19)21-10)7-16(24)23-8-13(14(9-23)17(25)26)15-5-3-4-6-20-15/h3-6,13-14H,7-9H2,1-2H3,(H,25,26)(H2,19,21,22)/t13-,14-/m1/s1
• InChIKey: CGOBCNJSOZIFSV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6052923
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1612394
• LogD (pH = 7.4): -3.5358343
• Log P: -1.9777335
• 摩尔折射率: 95.0366 cm^3
• 极化性: 35.838448 Å^3
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.73
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 4