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

• ChemBase编号: 356901
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-8-11(9(2)19-16(17)18-8)5-14(21)20-6-12(10-3-4-10)13(7-20)15(22)23/h10,12-13H,3-7H2,1-2H3,(H,22,23)(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: CAOSNGFKBLSVPN-QWHCGFSZSA-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-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.92395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.824704
• LogD (pH = 7.4): -3.305709
• Log P: -1.5813092
• 摩尔折射率: 84.9208 cm^3
• 极化性: 31.954302 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: 0.38
• LOG S: -1.85
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4