1-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 332874
• 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(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCCC1(C)C
• InChI: InChI=1S/C21H36N2O3/c1-16(2)22(5)14-18(24)15-26-20-12-17(8-9-19(20)25-6)13-23-11-7-10-21(23,3)4/h8-9,12,16,18,24H,7,10-11,13-15H2,1-6H3
• InChIKey: XLNOAZWZGYLZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-{5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6807218
• LogD (pH = 7.4): -0.6669596
• Log P: 2.8639417
• 摩尔折射率: 107.2741 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.55
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9