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

• ChemBase编号: 756414
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)CCCn1ccnc1C
• InChI: InChI=1S/C18H22FN3O2/c1-13-20-6-9-22(13)8-3-7-21-11-16(17(12-21)18(23)24)14-4-2-5-15(19)10-14/h2,4-6,9-10,16-17H,3,7-8,11-12H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: DVMZLQPLPFUMCS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2759032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9432527
• LogD (pH = 7.4): -1.0649655
• Log P: -0.9833307
• 摩尔折射率: 89.6446 cm^3
• 极化性: 34.14279 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6