[(3R,4R)-1-[(2,6-difluorophenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 507134
• 分子式: C17H26F2N2O2
• 平均质量: 328.3973464
• 单一同位素质量: 328.19623452
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(F)cccc1F
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C17H26F2N2O2/c1-20(6-7-23-2)8-13-9-21(10-14(13)12-22)11-15-16(18)4-3-5-17(15)19/h3-5,13-14,22H,6-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ALBQUPSOTHLFFR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,6-difluorophenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,6-difluorophenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,6-difluorobenzyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8383055
• LogD (pH = 7.4): -0.7622977
• Log P: 1.2073169
• 摩尔折射率: 87.9478 cm^3
• 极化性: 33.57093 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -0.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8