4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 565135
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C14H21N3O2/c1-16(2)12-8-17(9-13(12)18)7-10-3-5-11(6-4-10)14(15)19/h3-6,12-13,18H,7-9H2,1-2H3,(H2,15,19)/t12-,13-/m0/s1
• InChIKey: RUBQMPOSGOPFCN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: 4-{[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.010028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2474635
• LogD (pH = 7.4): -1.6124796
• Log P: 0.041834585
• 摩尔折射率: 75.3619 cm^3
• 极化性: 28.989714 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.63
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4