(3S,4S)-4-cyclopropyl-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 572930
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(c2nc(ncc2CC)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCc1cnc(nc1N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C15H21N3O2/c1-3-10-6-16-9(2)17-14(10)18-7-12(11-4-5-11)13(8-18)15(19)20/h6,11-13H,3-5,7-8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: ULCRXGMZHHJEQI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.111616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8686814
• LogD (pH = 7.4): -0.25183877
• Log P: 0.921925
• 摩尔折射率: 77.1769 cm^3
• 极化性: 28.853622 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.25
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4