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

• ChemBase编号: 377788
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)c2cc(cnc2)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: Cc1cncc(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-9(2)12-7-17(8-13(12)15(19)20)14(18)11-4-10(3)5-16-6-11/h4-6,9,12-13H,7-8H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: PLEBZKDGABXWRM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methylpyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(5-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(5-methyl-3-pyridinyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5150802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021018047
• LogD (pH = 7.4): -1.6359863
• Log P: 0.79134506
• 摩尔折射率: 75.0622 cm^3
• 极化性: 28.57435 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.81
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3