1-{3-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]propyl}pyrrolidin-2-one

• ChemBase编号: 557143
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: N1(C(=O)CCC1)CCCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCCN1CCCC1=O)O)CC
• InChI: InChI=1S/C22H37N3O4/c1-4-24(5-2)16-19(26)17-29-20-10-9-18(14-21(20)28-3)15-23-11-7-13-25-12-6-8-22(25)27/h9-10,14,19,23,26H,4-8,11-13,15-17H2,1-3H3
• InChIKey: HFTLXCBDSGGUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.6189713
• LogD (pH = 7.4): -3.0058272
• Log P: 0.85067916
• 摩尔折射率: 115.7622 cm^3
• 极化性: 45.296734 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.13
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10