9-(3-fluoropyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 519675
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: C(=O)(c1c(F)cncc1)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccncc1F)c1ccccc1
• InChI: InChI=1S/C22H26FN3O/c1-25-15-18(17-5-3-2-4-6-17)13-22(16-25)8-11-26(12-9-22)21(27)19-7-10-24-14-20(19)23/h2-7,10,14,18H,8-9,11-13,15-16H2,1H3
• InChIKey: ATGRXJVSQHOULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoropyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(3-fluoropyridine-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-(3-fluoroisonicotinoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 摩尔折射率: 105.0925 cm^3
• 极化性: 39.916443 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8167497
• LogD (pH = 7.4): 0.56471723
• Log P: 2.531488

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.27