(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 570651
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cnc(nc1)N(C)C)C(=O)O
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C19H24N4O2/c1-13-6-4-5-7-15(13)16-11-23(12-17(16)18(24)25)10-14-8-20-19(21-9-14)22(2)3/h4-9,16-17H,10-12H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: GXFLBZQUYQBZNV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0921218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15683258
• LogD (pH = 7.4): -0.1624537
• Log P: -0.15606272
• 摩尔折射率: 98.8743 cm^3
• 极化性: 37.07373 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.78
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5