9-[2-(3-fluoro-4-phenylphenyl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 401189
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)C(c1cc(c(cc1)c1ccccc1)F)C
• Canonical SMILES: O=C(C(c1ccc(c(c1)F)c1ccccc1)C)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C23H26FN3O2/c1-16(18-7-8-19(20(24)15-18)17-5-3-2-4-6-17)21(28)27-13-9-23(10-14-27)22(29)25-11-12-26-23/h2-8,15-16,26H,9-14H2,1H3,(H,25,29)
• InChIKey: AJMYOGOYMAADTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-fluoro-4-phenylphenyl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(3-fluoro-4-phenylphenyl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[2-(2-fluorobiphenyl-4-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.674424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48750132
• LogD (pH = 7.4): 1.9688174
• Log P: 2.1794143
• 摩尔折射率: 109.939 cm^3
• 极化性: 43.66391 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.75
• LOG S: -4.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3