2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

• ChemBase编号: 600985
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(N2C[C@@H]([C@H](C2)N)c2ccccc2)nc(C(=O)O)cc(n1)C
• Canonical SMILES: Cc1nc(nc(c1)C(=O)O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-10-7-14(15(21)22)19-16(18-10)20-8-12(13(17)9-20)11-5-3-2-4-6-11/h2-7,12-13H,8-9,17H2,1H3,(H,21,22)/t12-,13+/m1/s1
• InChIKey: RGRIVXIUNDNZTD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• 别名: 2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2764077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50757045
• LogD (pH = 7.4): -0.48943064
• Log P: -0.4882485
• 摩尔折射率: 83.6004 cm^3
• 极化性: 31.465422 Å^3
• 极化表面积: 92.34 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: 3.36
• LOG S: -4.25
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3