4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 787370
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC2(N(CC1)C)CCNCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C21H30FN3O/c1-19(2)14-21(19,16-4-6-17(22)7-5-16)18(26)25-13-12-24(3)20(15-25)8-10-23-11-9-20/h4-7,23H,8-15H2,1-3H3
• InChIKey: YBEPOYZPZLFSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.88216
• LogD (pH = 7.4): -0.4267561
• Log P: 2.031093
• 摩尔折射率: 101.5907 cm^3
• 极化性: 39.67368 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.59
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2