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

• ChemBase编号: 793440
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(c2nccc(C#N)c2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nccc(c1)C#N
• InChI: InChI=1S/C16H22N4O2/c17-8-13-1-2-18-16(7-13)20-10-14(15(11-20)12-21)9-19-3-5-22-6-4-19/h1-2,7,14-15,21H,3-6,9-12H2/t14-,15-/m1/s1
• InChIKey: BRQYSQNLLWHSNS-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.507502
• LogD (pH = 7.4): -0.045193464
• Log P: 0.1499164
• 摩尔折射率: 85.3101 cm^3
• 极化性: 32.208206 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: 0.1
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4