4-fluoro-N-[(3R,5S)-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]benzamide

• ChemBase编号: 524072
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: N1(C(=O)[C@H]2NC[C@H](NC(=O)c3ccc(cc3)F)C2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C22H24FN3O3/c1-14-4-2-3-5-20(14)29-18-12-26(13-18)22(28)19-10-17(11-24-19)25-21(27)15-6-8-16(23)9-7-15/h2-9,17-19,24H,10-13H2,1H3,(H,25,27)/t17-,19+/m1/s1
• InChIKey: QAWVZUDBZHRVDT-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(3R,5S)-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-fluoro-N-[(3R,5S)-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]benzamide
• 别名: 4-fluoro-N-((3R,5S)-5-{[3-(2-methylphenoxy)azetidin-1-yl]carbonyl}pyrrolidin-3-yl)benzamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.8886575
• LogD (pH = 7.4): 0.58171314
• Log P: 2.1501248
• 摩尔折射率: 106.2806 cm^3
• 极化性: 40.892307 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.844665
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 3.51
• LOG S: -5.1
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4