N-[(3R,4S)-4-cyclopropyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 779680
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1c(cc(cc1)F)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cc1C)F
• InChI: InChI=1S/C17H23FN2O2/c1-11-6-14(18)5-4-13(11)7-20-8-15(12-2-3-12)16(9-20)19-17(22)10-21/h4-6,12,15-16,21H,2-3,7-10H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: PYRFJESOQUFXSH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4-fluoro-2-methylbenzyl)-3-pyrrolidinyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.342299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2543811
• LogD (pH = 7.4): 0.51689357
• Log P: 1.470768
• 摩尔折射率: 83.2845 cm^3
• 极化性: 32.07544 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5