3-({[(2,6-difluoro-3-methoxyphenyl)methyl]amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 719221
• 分子式: C13H18F2N2O2
• 平均质量: 272.2910264
• 单一同位素质量: 272.13363427
• SMILES: c1(c(c(ccc1F)OC)F)CNCC1(CCNC1)O
• Canonical SMILES: COc1ccc(c(c1F)CNCC1(O)CCNC1)F
• InChI: InChI=1S/C13H18F2N2O2/c1-19-11-3-2-10(14)9(12(11)15)6-17-8-13(18)4-5-16-7-13/h2-3,16-18H,4-8H2,1H3
• InChIKey: IDHWWEITKCQXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,6-difluoro-3-methoxyphenyl)methyl]amino}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({[(2,6-difluoro-3-methoxyphenyl)methyl]amino}methyl)pyrrolidin-3-ol
• 别名: 3-{[(2,6-difluoro-3-methoxybenzyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -0.59
• 极化表面积: 53.52 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.024485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7770815
• LogD (pH = 7.4): -2.5113368
• Log P: 0.4767924
• 摩尔折射率: 67.6749 cm^3
• 极化性: 26.24218 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5