N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 335182
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC1CC1)CC1OCCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O5/c1-31-13-6-12-27-23(29)16-25(24(27)30,20-7-3-2-4-8-20)15-22(28)26(17-19-10-11-19)18-21-9-5-14-32-21/h2-4,7-8,19,21H,5-6,9-18H2,1H3
• InChIKey: XAYMMWNXGJIZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.439896
• Log P: 1.439896
• 摩尔折射率: 120.3362 cm^3
• 极化性: 47.027096 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 18.607107
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4398955

Provided by Chembridge

• Log P: 2.77
• LOG S: -3.67
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 0