2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 394753
• 分子式: C23H29FN4O3S
• 平均质量: 460.5647632
• 单一同位素质量: 460.19444003
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(C(c1nc(cs1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C(c1scc(n1)C)C)C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H29FN4O3S/c1-15-14-32-21(25-15)16(2)27(5)19(29)12-23(17-7-6-8-18(24)11-17)13-20(30)28(22(23)31)10-9-26(3)4/h6-8,11,14,16H,9-10,12-13H2,1-5H3
• InChIKey: CCFBCXWJIFWJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.593592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.349842
• LogD (pH = 7.4): 0.397139
• Log P: 1.5456587
• 摩尔折射率: 120.6995 cm^3
• 极化性: 46.410557 Å^3
• 极化表面积: 73.82 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.44
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7