[(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 405476
• 分子式: C18H26ClFN2O3
• 平均质量: 372.8620432
• 单一同位素质量: 372.1615986
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C18H26ClFN2O3/c1-24-18-16(19)6-13(7-17(18)20)8-22-10-14(15(11-22)12-23)9-21-2-4-25-5-3-21/h6-7,14-15,23H,2-5,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: PUDWGCUHCHOYOU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6881418
• LogD (pH = 7.4): 0.54405403
• Log P: 1.3394634
• 摩尔折射率: 97.0304 cm^3
• 极化性: 37.612797 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6