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

• ChemBase编号: 606674
• 分子式: C16H24F3N3O2
• 平均质量: 347.3758696
• 单一同位素质量: 347.18206168
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C16H24F3N3O2/c1-21(6-7-24-2)8-12-9-22(10-13(12)11-23)15-14(16(17,18)19)4-3-5-20-15/h3-5,12-13,23H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: FMKBPEIJIBFFRM-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1579611
• LogD (pH = 7.4): -0.3049489
• Log P: 1.3431937
• 摩尔折射率: 87.5312 cm^3
• 极化性: 32.217335 Å^3
• 极化表面积: 48.83 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: 0.67
• LOG S: -1.3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8