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

• ChemBase编号: 550498
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1cccc(n1)C#N
• InChI: InChI=1S/C18H26N4O2/c19-8-17-2-1-3-18(20-17)22-10-15(16(11-22)13-24)9-21-6-4-14(12-23)5-7-21/h1-3,14-16,23-24H,4-7,9-13H2/t15-,16-/m1/s1
• InChIKey: CTTNTLCAVZCQJK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.730567
• LogD (pH = 7.4): -1.2052809
• Log P: 0.5329275
• 摩尔折射率: 94.4059 cm^3
• 极化性: 35.819046 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -0.6
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5