9-(2-fluorobenzoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 452313
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C(=O)(c1c(F)cccc1)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C23H27FN2O/c1-25-16-19(18-7-3-2-4-8-18)15-23(17-25)11-13-26(14-12-23)22(27)20-9-5-6-10-21(20)24/h2-10,19H,11-17H2,1H3
• InChIKey: SOYMUXXGJOFKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4009516
• LogD (pH = 7.4): 1.78239
• Log P: 3.7491605
• 摩尔折射率: 107.2494 cm^3
• 极化性: 40.811306 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2