N-(dicyclopropylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 448463
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC(C2CC2)C2CC2)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)NC(C1CC1)C1CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H30N2O2/c28-22(26-24(19-7-8-19)20-9-10-20)11-13-25(14-12-23(29)27-25)16-17-5-6-18-3-1-2-4-21(18)15-17/h1-6,15,19-20,24H,7-14,16H2,(H,26,28)(H,27,29)
• InChIKey: YGMZSLLULMRDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(dicyclopropylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(dicyclopropylmethyl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.447849
• LogD (pH = 7.4): 3.4478498
• Log P: 3.44785
• 摩尔折射率: 113.4476 cm^3
• 极化性: 45.70878 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.567932

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.0
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8