(3S,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 607467
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(ccn1)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1nccn1C
• InChI: InChI=1S/C15H18N4O2/c1-18-6-5-17-14(18)10-19-8-12(13(9-19)15(20)21)11-3-2-4-16-7-11/h2-7,12-13H,8-10H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: MKJDXNZAQQUIFP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.902284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.448455
• LogD (pH = 7.4): -2.528751
• Log P: -2.4432023
• 摩尔折射率: 77.8158 cm^3
• 极化性: 29.96786 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4