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

• ChemBase编号: 850419
• 分子式: C17H25F3N2O2
• 平均质量: 346.3878096
• 单一同位素质量: 346.18681271
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C17H25F3N2O2/c1-21(5-6-24-2)7-13-9-22(10-14(13)11-23)8-12-3-4-15(18)17(20)16(12)19/h3-4,13-14,23H,5-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZVSFGRNXFUDMNH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2,3,4-trifluorobenzyl)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): -2.4220772
• LogD (pH = 7.4): -0.5984161
• Log P: 1.3500187
• 摩尔折射率: 88.1642 cm^3
• 极化性: 33.31469 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: -0.78
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8