6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 344845
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C14H20N4O/c1-17(2)7-11-8-18(9-12(11)10-19)14-5-3-4-13(6-15)16-14/h3-5,11-12,19H,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: KZAZSGZIZXKVGJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5748758
• LogD (pH = 7.4): -1.1528709
• Log P: 0.75426716
• 摩尔折射率: 75.8636 cm^3
• 极化性: 28.556065 Å^3
• 极化表面积: 63.39 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: 1
• Log P: -0.39
• LOG S: -0.02
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4