N-(cyclopropylmethyl)-2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 423114
• 分子式: C25H34FN3O4
• 平均质量: 459.5535632
• 单一同位素质量: 459.2533348
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC1CC1)CC1OCCC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CC1)c1ccccc1F)C
• InChI: InChI=1S/C25H34FN3O4/c1-27(2)11-12-29-23(31)15-25(24(29)32,20-7-3-4-8-21(20)26)14-22(30)28(16-18-9-10-18)17-19-6-5-13-33-19/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3
• InChIKey: WEZBPEALEJRGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclopropylmethyl)-2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3071163
• LogD (pH = 7.4): 0.43974015
• Log P: 1.5882583
• 摩尔折射率: 122.6628 cm^3
• 极化性: 47.541653 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.65
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9