2-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-3-carbonitrile

• ChemBase编号: 600499
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3[nH]c(c(c3)C#N)C)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-14-16(9-21)8-17(23-14)12-24-10-15-5-6-18(24)13-25(11-15)20(26)19-4-2-3-7-22-19/h2-4,7-8,15,18,23H,5-6,10-13H2,1H3/t15-,18-/m1/s1
• InChIKey: CGZASTFIWPNUTG-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 2-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-3-carbonitrile
• 别名: 2-methyl-5-{[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.846088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008704749
• LogD (pH = 7.4): 1.4459828
• Log P: 1.6366377
• 摩尔折射率: 100.3926 cm^3
• 极化性: 37.967342 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.01
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3