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

• ChemBase编号: 612358
• 分子式: C17H26F2N2O2
• 平均质量: 328.3973464
• 单一同位素质量: 328.19623452
• SMILES: N1(Cc2c(c(F)ccc2)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H26F2N2O2/c1-20(6-7-23-2)8-14-10-21(11-15(14)12-22)9-13-4-3-5-16(18)17(13)19/h3-5,14-15,22H,6-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NFOZCTCMOYSTAP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,3-difluorophenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,3-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): -2.9726706
• LogD (pH = 7.4): -0.77845937
• Log P: 1.2073169
• 摩尔折射率: 87.9478 cm^3
• 极化性: 33.568954 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: 0.07
• LOG S: -0.65
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8