4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 409895
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)C(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H24FN3O3/c19-14-5-3-13(4-6-14)18(25)20-8-7-17(24)22-11-15(16(23)12-22)21-9-1-2-10-21/h3-6,15-16,23H,1-2,7-12H2,(H,20,25)/t15-,16-/m0/s1
• InChIKey: ILZNUZGGSFFTNI-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• 别名: 4-fluoro-N-{3-[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.067434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6439376
• LogD (pH = 7.4): -0.8919907
• Log P: 0.22801885
• 摩尔折射率: 91.8729 cm^3
• 极化性: 35.040657 Å^3

Provided by Chembridge

• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.13