(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 374742
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(c2cc(ncn2)N(C)C)C1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C19H24N4O4/c1-22(2)16-8-17(21-11-20-16)23-9-13(14(10-23)19(24)25)12-6-5-7-15(26-3)18(12)27-4/h5-8,11,13-14H,9-10H2,1-4H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: OOVSQFMLQZGBLW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.797967
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.24701607
• LogD (pH = 7.4): -0.26462904
• Log P: 0.26532474
• 摩尔折射率: 103.3264 cm^3
• 极化性: 38.15763 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6