(3S,4S)-4-(dimethylamino)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 647942
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C15H24N2O3/c1-16(2)14-10-17(11-15(14)19)9-12-4-3-5-13(8-12)20-7-6-18/h3-5,8,14-15,18-19H,6-7,9-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: FKQHFVRLJKUPCV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[3-(2-hydroxyethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.136303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9300182
• LogD (pH = 7.4): -1.2934209
• Log P: 0.343421
• 摩尔折射率: 79.039 cm^3
• 极化性: 31.137037 Å^3
• 极化表面积: 56.17 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: 2
• Log P: -0.52
• LOG S: 0.21
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6