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

• ChemBase编号: 609789
• 分子式: C17H26ClFN2O2
• 平均质量: 344.8519432
• 单一同位素质量: 344.16668398
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1c(cc(cc1)Cl)F
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1F)Cl)C
• InChI: InChI=1S/C17H26ClFN2O2/c1-20(5-6-23-2)8-14-10-21(11-15(14)12-22)9-13-3-4-16(18)7-17(13)19/h3-4,7,14-15,22H,5-6,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: IHIHMRYWYINCSS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-chloro-2-fluorobenzyl)-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): -2.384886
• LogD (pH = 7.4): -0.30178115
• Log P: 1.6686596
• 摩尔折射率: 92.5362 cm^3
• 极化性: 35.766644 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: 0.26
• LOG S: -0.93
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8