N-(adamantan-1-ylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 420854
• 分子式: C28H38N2O5
• 平均质量: 482.61172
• 单一同位素质量: 482.27807233
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1cccc(c1)OC
• InChI: InChI=1S/C28H38N2O5/c1-29(18-27-13-19-9-20(14-27)11-21(10-19)15-27)24(31)16-28(22-5-4-6-23(12-22)35-3)17-25(32)30(26(28)33)7-8-34-2/h4-6,12,19-21H,7-11,13-18H2,1-3H3
• InChIKey: JLLVAGAYBGPDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1-adamantylmethyl)-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.585186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.448988
• LogD (pH = 7.4): 2.4489882
• Log P: 2.4489882
• 摩尔折射率: 131.9218 cm^3
• 极化性: 51.799957 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.23
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7