5-[(4-fluoro-3-methoxyphenyl)methyl]-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one

• ChemBase编号: 349088
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CC3(CC2CC(C3)(C)C)C)CCC(=O)N1
• InChI: InChI=1S/C25H35FN2O3/c1-23(2)13-18-14-24(3,15-23)16-28(18)22(30)8-10-25(9-7-21(29)27-25)12-17-5-6-19(26)20(11-17)31-4/h5-6,11,18H,7-10,12-16H2,1-4H3,(H,27,29)
• InChIKey: NTECNDZRQYFHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• IUPAC传统名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)pyrrolidin-2-one
• 别名: 5-(4-fluoro-3-methoxybenzyl)-5-[3-oxo-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.787023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.257365
• LogD (pH = 7.4): 3.257367
• Log P: 3.2573671
• 摩尔折射率: 117.5945 cm^3
• 极化性: 45.89457 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5