(3S,4R)-4-(4-fluorophenyl)-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 780559
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncccn1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)Cc1ncccn1
• InChI: InChI=1S/C16H16FN3O2/c17-12-4-2-11(3-5-12)13-8-20(9-14(13)16(21)22)10-15-18-6-1-7-19-15/h1-7,13-14H,8-10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: MREDIUQFFZLDFI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9246411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95103085
• LogD (pH = 7.4): -1.2356095
• Log P: -0.94857615
• 摩尔折射率: 79.1856 cm^3
• 极化性: 30.18373 Å^3
• 极化表面积: 66.32 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: 1.71
• LOG S: -4.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4