(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 583231
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C17H18N2O2/c20-17(21)16-12-19(10-14-8-4-5-9-18-14)11-15(16)13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,20,21)/t15-,16+/m0/s1
• InChIKey: ODRRVZPMIQRONE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3658106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6679339
• LogD (pH = 7.4): -0.68141097
• Log P: -0.6665616
• 摩尔折射率: 80.1151 cm^3
• 极化性: 31.377026 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: 1.57
• LOG S: -3.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4