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

• ChemBase编号: 839388
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: c12c(noc2CCN(C(=O)C2(N3CCCC3)CCCC2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H25F2N3O2/c23-17-6-5-15(13-18(17)24)20-16-14-26(12-7-19(16)29-25-20)21(28)22(8-1-2-9-22)27-10-3-4-11-27/h5-6,13H,1-4,7-12,14H2
• InChIKey: ABZLRFQJKZVOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopentyl}pyrrolidine
• IUPAC传统名: 1-{1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopentyl}pyrrolidine
• 别名: 3-(3,4-difluorophenyl)-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): 0.32932726
• LogD (pH = 7.4): 1.9935633
• Log P: 3.435895
• 摩尔折射率: 106.2314 cm^3
• 极化性: 41.085552 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: 3.48
• LOG S: -3.69
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3