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

• ChemBase编号: 666466
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: N1(C(=O)CC(C1)NC(=O)CC(F)(F)F)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC(F)(F)F)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)9-16(24)22-14-8-17(25)23(11-14)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-7,14H,8-11H2,(H,22,24)
• InChIKey: KBSZVDAUHMVWRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.82409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2159462
• LogD (pH = 7.4): 2.215789
• Log P: 2.2159483
• 摩尔折射率: 86.0856 cm^3
• 极化性: 33.424145 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4