1-(4-cyano-2-ethylphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase编号: 693656
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c(cc(C#N)cc1)CC)C)C1CCCC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-3-17-10-15(12-22)8-9-19(17)23-21(27)24(2)13-16-11-20(26)25(14-16)18-6-4-5-7-18/h8-10,16,18H,3-7,11,13-14H2,1-2H3,(H,23,27)
• InChIKey: GVVNDDHUVAFFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-ethylphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(4-cyano-2-ethylphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• 别名: N'-(4-cyano-2-ethylphenyl)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.251626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6260455
• LogD (pH = 7.4): 2.626045
• Log P: 2.6260457
• 摩尔折射率: 106.3629 cm^3
• 极化性: 39.949966 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.54
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 5