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

• ChemBase编号: 690625
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C18H26N4O2/c1-24-18-16(9-19)17(5-6-20-18)22-11-14(15(12-22)13-23)10-21-7-3-2-4-8-21/h5-6,14-15,23H,2-4,7-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: WXCQZUXBBPUXFN-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2900355
• LogD (pH = 7.4): -0.91046876
• Log P: 1.0611117
• 摩尔折射率: 94.8408 cm^3
• 极化性: 35.87297 Å^3
• 极化表面积: 72.62 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: 1
• Log P: 1.85
• LOG S: -2.45
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5