(3S,4R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 400309
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C18H21N5O3/c1-11-13(8-20-18(21-11)22(2)3)16(24)23-9-14(15(10-23)17(25)26)12-5-4-6-19-7-12/h4-8,14-15H,9-10H2,1-3H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: YOXAJXOSYUZHBN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5811796
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3858547
• LogD (pH = 7.4): -2.8955188
• Log P: -0.78481394
• 摩尔折射率: 96.5968 cm^3
• 极化性: 35.709175 Å^3
• 极化表面积: 99.52 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: 1
• Log P: 0.29
• LOG S: -2.05
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4