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

• ChemBase编号: 855453
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1cccc(n1)C#N
• InChI: InChI=1S/C17H24N4O/c18-9-16-5-4-6-17(19-16)21-11-14(15(12-21)13-22)10-20-7-2-1-3-8-20/h4-6,14-15,22H,1-3,7-8,10-13H2/t14-,15-/m1/s1
• InChIKey: VYBIMWDBSIMCNY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)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): -1.7420453
• LogD (pH = 7.4): -0.35665053
• Log P: 1.6046333
• 摩尔折射率: 88.0056 cm^3
• 极化性: 33.35135 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: 0.87
• LOG S: -1.39
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4