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

• ChemBase编号: 744161
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(c2ncc(C#N)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C16H22N4O/c17-7-13-3-4-16(18-8-13)20-10-14(15(11-20)12-21)9-19-5-1-2-6-19/h3-4,8,14-15,21H,1-2,5-6,9-12H2/t14-,15-/m1/s1
• InChIKey: XXQYBYJRVFVZKE-HUUCEWRRSA-N

名称和登记号

名称

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

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): -2.6035423
• LogD (pH = 7.4): -1.2956195
• Log P: 0.7742143
• 摩尔折射率: 83.7766 cm^3
• 极化性: 31.504335 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: 0.72
• LOG S: -1.16
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4