1-{1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopentyl}pyrrolidine

• ChemBase编号: 451317
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c12c(noc2CCN(C(=O)C2(N3CCCC3)CCCC2)C1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C22H26FN3O2/c23-18-8-2-1-7-16(18)20-17-15-25(14-9-19(17)28-24-20)21(27)22(10-3-4-11-22)26-12-5-6-13-26/h1-2,7-8H,3-6,9-15H2
• InChIKey: GVZGAVGAWBVJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopentyl}pyrrolidine
• IUPAC传统名: 1-{1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopentyl}pyrrolidine
• 别名: 3-(2-fluorophenyl)-5-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18840925
• LogD (pH = 7.4): 1.8537138
• Log P: 3.293193
• 摩尔折射率: 106.015 cm^3
• 极化性: 41.4054 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.12
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3