2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 382246
• 分子式: C24H26F3N3O3S
• 平均质量: 493.5417496
• 单一同位素质量: 493.16469737
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1nc2c(s1)CCCC2)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1nc2c(s1)CCCC2)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O3S/c1-3-30-21(32)13-23(22(30)33,15-7-6-8-16(11-15)24(25,26)27)12-20(31)29(2)14-19-28-17-9-4-5-10-18(17)34-19/h6-8,11H,3-5,9-10,12-14H2,1-2H3
• InChIKey: QIWATBMPLCKVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3770375
• LogD (pH = 7.4): 3.3774388
• Log P: 3.3774438
• 摩尔折射率: 121.0974 cm^3
• 极化性: 45.53093 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -6.3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5