5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 514932
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c19-8-17-5-4-14(9-20-17)18(24)22-11-15(16(12-22)13-23)10-21-6-2-1-3-7-21/h4-5,9,15-16,23H,1-3,6-7,10-13H2/t15-,16-/m1/s1
• InChIKey: WKRFJXRTAHQOSU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1129856
• LogD (pH = 7.4): -1.6624011
• Log P: 0.20012434
• 摩尔折射率: 92.1353 cm^3
• 极化性: 35.057564 Å^3
• 极化表面积: 80.46 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: -0.51
• LOG S: -2.73
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4