4-[4-(4-fluorophenyl)-4-oxobutyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 759187
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C12(N(CCN(C1)CCCC(=O)c1ccc(cc1)F)C)CCN(C(=O)CC2)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H30FN3O2/c1-23-13-11-21(10-9-20(23)27)16-25(15-14-24(21)2)12-3-4-19(26)17-5-7-18(22)8-6-17/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: LMAIHIOXQRMBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-4-oxobutyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[4-(4-fluorophenyl)-4-oxobutyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(4-fluorophenyl)-4-oxobutyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.394947
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4376993
• LogD (pH = 7.4): 0.31158802
• Log P: 1.4539247
• 摩尔折射率: 105.2215 cm^3
• 极化性: 40.466053 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5