(3S,4R)-4-(3-fluorophenyl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 428476
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: n1nn(c(n1)C)CCCN1C[C@H]([C@H](c2cc(F)ccc2)C1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)CCCn1nnnc1C
• InChI: InChI=1S/C16H20FN5O2/c1-11-18-19-20-22(11)7-3-6-21-9-14(15(10-21)16(23)24)12-4-2-5-13(17)8-12/h2,4-5,8,14-15H,3,6-7,9-10H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: IBOCPTVAAPDOBE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0602956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7511392
• LogD (pH = 7.4): -1.7565382
• Log P: -1.7504317
• 摩尔折射率: 99.2697 cm^3
• 极化性: 32.466297 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.61
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6