1-(3-acetylphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 422301
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)Nc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-6-3-4-7-20(16)15-25-11-10-18(14-25)13-23-22(27)24-21-9-5-8-19(12-21)17(2)26/h3-9,12,18H,10-11,13-15H2,1-2H3,(H2,23,24,27)
• InChIKey: KSAQHPZUZBINDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-(3-acetylphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(3-acetylphenyl)-N'-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• 极化性: 41.4435 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.275028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34597623
• LogD (pH = 7.4): 1.0792688
• Log P: 2.9810238
• 摩尔折射率: 110.1203 cm^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.62