3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 450522
• 分子式: C25H24F3N3O2
• 平均质量: 455.4721696
• 单一同位素质量: 455.18206168
• SMILES: C(C(F)(F)F)(NC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H24F3N3O2/c26-25(27,28)23(20-7-3-4-14-29-20)30-21(32)10-12-24(13-11-22(33)31-24)16-17-8-9-18-5-1-2-6-19(18)15-17/h1-9,14-15,23H,10-13,16H2,(H,30,32)(H,31,33)
• InChIKey: BTCOZDLZCFQINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.458264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5740466
• LogD (pH = 7.4): 3.5787995
• Log P: 3.5822535
• 摩尔折射率: 117.0223 cm^3
• 极化性: 45.740623 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.75
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7