(3S,4S)-4-cyclopropyl-1-(2-methylpyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 561066
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: [C@@H]1([C@@H](CN(C1)c1cc(ncc1)C)C1CC1)C(=O)O
• Canonical SMILES: Cc1nccc(c1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O2/c1-9-6-11(4-5-15-9)16-7-12(10-2-3-10)13(8-16)14(17)18/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: RUCJVHJGPNTARN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2762055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2514422
• LogD (pH = 7.4): -0.27685457
• Log P: -0.27107704
• 摩尔折射率: 68.3671 cm^3
• 极化性: 26.125576 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.99
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3