(3S,4S)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 642624
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c20-19-21-8-13(16(22-19)12-4-2-1-3-5-12)17(24)23-9-14(11-6-7-11)15(10-23)18(25)26/h1-5,8,11,14-15H,6-7,9-10H2,(H,25,26)(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: DWPYRKIDTAJCNJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9308007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.020589745
• LogD (pH = 7.4): -1.5970126
• Log P: 1.297421
• 摩尔折射率: 96.4506 cm^3
• 极化性: 37.259026 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4