N-(2,2-dimethyloxan-4-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 333176
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC2CC(OCC2)(C)C)CCC1=O
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H32N2O3/c1-24(2)17-21(11-14-30-24)26-22(28)9-12-25(13-10-23(29)27-25)16-18-7-8-19-5-3-4-6-20(19)15-18/h3-8,15,21H,9-14,16-17H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: SSGNJGMGWQNMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.548952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4852657
• LogD (pH = 7.4): 2.485266
• Log P: 2.485266
• 摩尔折射率: 117.4259 cm^3
• 极化性: 47.1146 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6