(3S,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 848194
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(c2nc(nc(c2)N)N)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H21N5O4/c1-25-12-5-3-4-9(15(12)26-2)10-7-22(8-11(10)16(23)24)14-6-13(18)20-17(19)21-14/h3-6,10-11H,7-8H2,1-2H3,(H,23,24)(H4,18,19,20,21)/t10-,11+/m0/s1
• InChIKey: XOBROKKNIWESME-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7350705
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.84878623
• LogD (pH = 7.4): -1.2715632
• Log P: -0.8333911
• 摩尔折射率: 98.2446 cm^3
• 极化性: 35.654034 Å^3
• 极化表面积: 136.82 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: 6
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.09
• 极化表面积: 136.82 Å^2
• 可自由旋转的化学键: 5