1-(cyclohexylmethyl)-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 623894
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CC(C1)NCc1cc(O)ccc1)CC1CCCCC1
• Canonical SMILES: Oc1cccc(c1)CNC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H26N2O2/c21-17-8-4-7-15(9-17)11-19-16-10-18(22)20(13-16)12-14-5-2-1-3-6-14/h4,7-9,14,16,19,21H,1-3,5-6,10-13H2
• InChIKey: RHRASQFYQBHZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(cyclohexylmethyl)-4-[(3-hydroxybenzyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.451039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.017030006
• LogD (pH = 7.4): 1.7428637
• Log P: 2.3813684
• 摩尔折射率: 87.1327 cm^3
• 极化性: 34.305065 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.69
• LOG S: -2.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5