3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-(3,4,5-trifluorophenyl)urea

• ChemBase编号: 720330
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc(c(c(c1)F)F)F)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-23(18(26)22-12-7-14(19)17(21)15(20)8-12)9-11-6-16(25)24(10-11)13-4-2-3-5-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,22,26)
• InChIKey: IOQBKXOTKGRDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-(3,4,5-trifluorophenyl)urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-(3,4,5-trifluorophenyl)urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-(3,4,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 12.696091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2400649
• LogD (pH = 7.4): 2.2400632
• Log P: 2.2400653
• 摩尔折射率: 91.6483 cm^3
• 极化性: 33.725876 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: 2.67
• LOG S: -4.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4