1-tert-butyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 644846
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c2c(ccc1OC)cccc2)C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)C1CC(=O)N(C1)C(C)(C)C)cccc2
• InChI: InChI=1S/C22H28N2O3/c1-22(2,3)24-14-16(13-20(24)25)21(26)23-12-11-18-17-8-6-5-7-15(17)9-10-19(18)27-4/h5-10,16H,11-14H2,1-4H3,(H,23,26)
• InChIKey: NZNKCOCCNGCQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[2-(2-methoxy-1-naphthyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.800361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3383515
• LogD (pH = 7.4): 2.3383517
• Log P: 2.3383517
• 摩尔折射率: 106.046 cm^3
• 极化性: 42.298397 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: 2.72
• LOG S: -4.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6