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

• ChemBase编号: 620012
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CC(C1)NCc1cc(c(cc1)OC)O)CC1CCCCC1
• Canonical SMILES: COc1ccc(cc1O)CNC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-24-18-8-7-15(9-17(18)22)11-20-16-10-19(23)21(13-16)12-14-5-3-2-4-6-14/h7-9,14,16,20,22H,2-6,10-13H2,1H3
• InChIKey: RLOOIJOAZDNZET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0824557
• LogD (pH = 7.4): 1.6493586
• Log P: 2.316484
• 摩尔折射率: 93.5959 cm^3
• 极化性: 36.82376 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -2.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5