4-[2-(4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 756529
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)COc2ccc(F)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c1-21-10-11-22(13-18(21)7-6-16(23)20-9-8-18)17(24)12-25-15-4-2-14(19)3-5-15/h2-5H,6-13H2,1H3,(H,20,23)
• InChIKey: SRWGXXBABDIYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-fluorophenoxy)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.269711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1361108
• LogD (pH = 7.4): -0.38937017
• Log P: 0.21615018
• 摩尔折射率: 91.202 cm^3
• 极化性: 35.304626 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3