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

• ChemBase编号: 480405
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: N1(C[C@H]([C@@H](C1)CO)CO)Cc1ccc(c2ccc(cc2)Cl)cc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClNO2/c20-19-7-5-16(6-8-19)15-3-1-14(2-4-15)9-21-10-17(12-22)18(11-21)13-23/h1-8,17-18,22-23H,9-13H2/t17-,18-/m0/s1
• InChIKey: NJLAXGVCTGQMIY-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80021036
• LogD (pH = 7.4): 0.6529495
• Log P: 2.511412
• 摩尔折射率: 94.6857 cm^3
• 极化性: 38.07161 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.54
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5