[(3S,4S)-1-{[3-(4-chlorophenoxy)phenyl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 517721
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(C[C@H]([C@@H](C1)CO)CO)Cc1cc(Oc2ccc(Cl)cc2)ccc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cccc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClNO3/c20-17-4-6-18(7-5-17)24-19-3-1-2-14(8-19)9-21-10-15(12-22)16(11-21)13-23/h1-8,15-16,22-23H,9-13H2/t15-,16-/m0/s1
• InChIKey: SFFZKSUNPTWYQU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-1-{[3-(4-chlorophenoxy)phenyl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-1-{[3-(4-chlorophenoxy)phenyl]methyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[3-(4-chlorophenoxy)benzyl]pyrrolidine-3,4-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.115358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59786624
• LogD (pH = 7.4): 1.1306877
• Log P: 2.3644738
• 摩尔折射率: 95.7903 cm^3
• 极化性: 37.436577 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6