(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 634989
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-3-4-12-7-17-10(2)18-15(12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: HLPGGNMVSSGPCX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.175485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3407999
• LogD (pH = 7.4): 0.20551755
• Log P: 1.3917708
• 摩尔折射率: 81.7779 cm^3
• 极化性: 30.68901 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.8
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5