[(3R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 695056
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(F)cccc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H24ClFN2O2/c18-16-2-1-3-17(19)15(16)11-21-9-13(14(10-21)12-22)8-20-4-6-23-7-5-20/h1-3,13-14,22H,4-12H2/t13-,14-/m1/s1
• InChIKey: FIXWKPJXJZDPBM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(2-chloro-6-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): -1.5147421
• LogD (pH = 7.4): 0.70447934
• Log P: 1.4971346
• 摩尔折射率: 90.5672 cm^3
• 极化性: 35.05316 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: 0.52
• LOG S: -1.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5