1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 661624
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(Cc2c(OCC(CN3CCOCC3)O)c(OC)ccc2)C(CCC1)(C)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCCC1(C)C
• InChI: InChI=1S/C21H34N2O4/c1-21(2)8-5-9-23(21)14-17-6-4-7-19(25-3)20(17)27-16-18(24)15-22-10-12-26-13-11-22/h4,6-7,18,24H,5,8-16H2,1-3H3
• InChIKey: GGYDGDGHLSYWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2514992
• LogD (pH = 7.4): 0.41726285
• Log P: 1.8720584
• 摩尔折射率: 107.1812 cm^3
• 极化性: 42.208942 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.88
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8