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

• ChemBase编号: 377950
• 分子式: C27H35ClN2O4
• 平均质量: 487.0308
• 单一同位素质量: 486.22853529
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1ccccc1Cl
• InChI: InChI=1S/C27H35ClN2O4/c1-29(17-26-12-18-9-19(13-26)11-20(10-18)14-26)23(31)15-27(21-5-3-4-6-22(21)28)16-24(32)30(25(27)33)7-8-34-2/h3-6,18-20H,7-17H2,1-2H3
• InChIKey: LQMUDAOMPUHUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.54025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.210704
• LogD (pH = 7.4): 3.2107043
• Log P: 3.2107043
• 摩尔折射率: 130.2634 cm^3
• 极化性: 51.161808 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.84
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7