(3S,4S)-4-(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 674420
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnccc1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1)C
• InChI: InChI=1S/C14H20N2O2/c1-10(2)12-8-16(9-13(12)14(17)18)7-11-4-3-5-15-6-11/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: JRJYBGQWAFYUFO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5022423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1559677
• LogD (pH = 7.4): -1.1544328
• Log P: -1.1532288
• 摩尔折射率: 69.6919 cm^3
• 极化性: 27.307426 Å^3
• 极化表面积: 53.43 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: 1.28
• LOG S: -2.88
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4