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

• ChemBase编号: 393313
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: N1(C(=O)NCc2cc(F)ccc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H21FN2O2/c1-14(2)9-18(10-15(14,3)20)13(19)17-8-11-5-4-6-12(16)7-11/h4-7,20H,8-10H2,1-3H3,(H,17,19)/t15-/m0/s1
• InChIKey: RZGWKEBYWZQVHD-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.984818
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6847209
• LogD (pH = 7.4): 1.684721
• Log P: 1.6847211
• 摩尔折射率: 74.9181 cm^3
• 极化性: 28.821196 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2