[(2S,4R)-4-(dimethylamino)-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 597845
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(nc1)Oc1ccccc1)N(C)C
• InChI: InChI=1S/C19H25N3O2/c1-21(2)16-10-17(14-23)22(13-16)12-15-8-9-19(20-11-15)24-18-6-4-3-5-7-18/h3-9,11,16-17,23H,10,12-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YGSDXYJOZAJUIK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.109132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1964127
• LogD (pH = 7.4): 0.34192097
• Log P: 2.1282263
• 摩尔折射率: 95.5463 cm^3
• 极化性: 37.4397 Å^3
• 极化表面积: 48.83 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: 2.27
• LOG S: -2.52
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6