(3S,4S)-1-[(3-methylpyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 724117
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncccc1C)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1ncccc1C)C
• InChI: InChI=1S/C15H22N2O2/c1-10(2)12-7-17(8-13(12)15(18)19)9-14-11(3)5-4-6-16-14/h4-6,10,12-13H,7-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: QJKGHABPXUTPMK-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.539422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5593477
• LogD (pH = 7.4): -0.56240904
• Log P: -0.5568334
• 摩尔折射率: 74.2109 cm^3
• 极化性: 29.072674 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: 1.74
• LOG S: -3.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4