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

• ChemBase编号: 449110
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H24ClFN2O2/c18-16-7-13(1-2-17(16)19)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: ULCGHXMBJASZDV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(3-chloro-4-fluorobenzyl)-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): -1.738748
• LogD (pH = 7.4): 0.5592114
• Log P: 1.4971346
• 摩尔折射率: 90.5672 cm^3
• 极化性: 35.072296 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: 1.07
• LOG S: -1.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5