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

• ChemBase编号: 825784
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(c2ncncc2CCC)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CCCc1cncnc1N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-4-5-11-6-16-9-17-14(11)18-7-12(10(2)3)13(8-18)15(19)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: RBYKRFAGSKRIKF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yl)-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-(5-propyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1483564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6480167
• LogD (pH = 7.4): 0.050116107
• Log P: 1.9063559
• 摩尔折射率: 78.9557 cm^3
• 极化性: 29.648916 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: 2.44
• LOG S: -2.91
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5