2-ethyl-9-(5-fluoropyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 732562
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: C(=O)(c1cc(F)cnc1)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cncc(c1)F)c1ccccc1
• InChI: InChI=1S/C23H28FN3O/c1-2-26-16-20(18-6-4-3-5-7-18)13-23(17-26)8-10-27(11-9-23)22(28)19-12-21(24)15-25-14-19/h3-7,12,14-15,20H,2,8-11,13,16-17H2,1H3
• InChIKey: YNANVADUPJHMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(5-fluoropyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(5-fluoropyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(5-fluoro-3-pyridinyl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5202288
• LogD (pH = 7.4): 0.684257
• Log P: 2.8882961
• 摩尔折射率: 109.8411 cm^3
• 极化性: 41.756607 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3