2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 730548
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1c(n(nc1C)C)C)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(C(C)C)Cc2c(C)nn(c2C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H38N4O4/c1-18(2)31(17-22-19(3)29-30(5)20(22)4)25(33)15-28(23-13-9-10-14-24(23)36-6)16-26(34)32(27(28)35)21-11-7-8-12-21/h9-10,13-14,18,21H,7-8,11-12,15-17H2,1-6H3
• InChIKey: KMXRHDNYZXJZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.493368
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6793523
• LogD (pH = 7.4): 2.6813977
• Log P: 2.6814237
• 摩尔折射率: 149.5316 cm^3
• 极化性: 53.19684 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.58
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6