1-(diethylamino)-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 447890
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: N1(C(CCC1)(C)C)Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCCC1(C)C)O)CC
• InChI: InChI=1S/C21H36N2O3/c1-6-22(7-2)15-18(24)16-26-19-10-9-17(13-20(19)25-5)14-23-12-8-11-21(23,3)4/h9-10,13,18,24H,6-8,11-12,14-16H2,1-5H3
• InChIKey: CIWYZPGVRHORPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-(diethylamino)-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7375424
• LogD (pH = 7.4): -0.7187597
• Log P: 2.8041747
• 摩尔折射率: 107.6039 cm^3
• 极化性: 42.24914 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.7
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10