[(3R,4S)-1-[(2,4-difluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 676570
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C17H24F2N2O2/c18-16-2-1-13(17(19)7-16)8-21-10-14(15(11-21)12-22)9-20-3-5-23-6-4-20/h1-2,7,14-15,22H,3-6,8-12H2/t14-,15-/m1/s1
• InChIKey: PWMZZUVYXXLAKQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,4-difluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,4-difluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(2,4-difluorobenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.122051
• LogD (pH = 7.4): 0.14652519
• Log P: 1.0357919
• 摩尔折射率: 85.9788 cm^3
• 极化性: 32.856308 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.96
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5