(3R,4R)-3-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide

• ChemBase编号: 572245
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)NCc1ccccc1F
• InChI: InChI=1S/C16H21FN2O2/c1-11-9-19(10-16(11,21)13-6-7-13)15(20)18-8-12-4-2-3-5-14(12)17/h2-5,11,13,21H,6-10H2,1H3,(H,18,20)/t11-,16+/m1/s1
• InChIKey: XCOPOSSNSSUPOA-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-cyclopropyl-N-(2-fluorobenzyl)-3-hydroxy-4-methyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6161387
• LogD (pH = 7.4): 1.6161386
• Log P: 1.6161388
• 摩尔折射率: 77.7686 cm^3
• 极化性: 29.937075 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
• Acid pKa: 13.812263

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3