3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(2-chloro-3,5-difluorophenyl)-3-methylurea

• ChemBase编号: 561912
• 分子式: C17H22ClF2N3O2
• 平均质量: 373.8252864
• 单一同位素质量: 373.13686108
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c(c(cc(c1)F)F)Cl)C)C(C)(C)C
• Canonical SMILES: Fc1cc(NC(=O)N(CC2CC(=O)N(C2)C(C)(C)C)C)c(c(c1)F)Cl
• InChI: InChI=1S/C17H22ClF2N3O2/c1-17(2,3)23-9-10(5-14(23)24)8-22(4)16(25)21-13-7-11(19)6-12(20)15(13)18/h6-7,10H,5,8-9H2,1-4H3,(H,21,25)
• InChIKey: LKIHFRTZDANKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(2-chloro-3,5-difluorophenyl)-3-methylurea
• IUPAC传统名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-1-(2-chloro-3,5-difluorophenyl)-3-methylurea
• 别名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N'-(2-chloro-3,5-difluorophenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.59643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4006653
• LogD (pH = 7.4): 2.4006395
• Log P: 2.4006658
• 摩尔折射率: 93.6291 cm^3
• 极化性: 34.811165 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4