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

• ChemBase编号: 467373
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(c2nc(c(cn2)C)CC)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O2/c1-3-13-9(2)6-16-15(17-13)18-7-11(10-4-5-10)12(8-18)14(19)20/h6,10-12H,3-5,7-8H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: XPONMPWFGXHMRU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3594956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2225711
• LogD (pH = 7.4): -0.46716064
• Log P: 2.1346095
• 摩尔折射率: 76.8024 cm^3
• 极化性: 28.856007 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: 2.98
• LOG S: -3.36
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4