(3R,4R)-3-cyclobutyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide

• ChemBase编号: 430007
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)NCc2ccc(F)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H23FN2O2/c1-12-10-20(11-17(12,22)14-3-2-4-14)16(21)19-9-13-5-7-15(18)8-6-13/h5-8,12,14,22H,2-4,9-11H2,1H3,(H,19,21)/t12-,17+/m1/s1
• InChIKey: OUICVWNKYCCKAG-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-cyclobutyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-cyclobutyl-N-(4-fluorobenzyl)-3-hydroxy-4-methyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.828459
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0607073
• LogD (pH = 7.4): 2.0607073
• Log P: 2.0607076
• 摩尔折射率: 82.3696 cm^3
• 极化性: 31.77056 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3