4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 836874
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C12(N(CCN(C1)CCCOc1ccc(F)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCCOc1ccc(cc1)F)CCN2C
• InChI: InChI=1S/C19H28FN3O2/c1-22-12-13-23(15-19(22)8-7-18(24)21-10-9-19)11-2-14-25-17-5-3-16(20)4-6-17/h3-6H,2,7-15H2,1H3,(H,21,24)
• InChIKey: OBHUPAVMHJISGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.714035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1374655
• LogD (pH = 7.4): -0.6733627
• Log P: 1.1763616
• 摩尔折射率: 96.3863 cm^3
• 极化性: 37.411762 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.07
• LOG S: -2.66
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5