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

• ChemBase编号: 536397
• 分子式: C16H23F3N2O
• 平均质量: 316.3618296
• 单一同位素质量: 316.17624803
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C16H23F3N2O/c1-3-20(2)6-12-8-21(9-13(12)10-22)7-11-4-5-14(17)16(19)15(11)18/h4-5,12-13,22H,3,6-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: SPVNJQFVJWFQQB-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1056192
• LogD (pH = 7.4): -0.70947266
• Log P: 1.7538022
• 摩尔折射率: 81.8693 cm^3
• 极化性: 30.745556 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6