6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-2-carbonitrile

• ChemBase编号: 526544
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: N1(c2nc(C#N)ccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: N#Cc1cccc(n1)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C14H18N4/c1-17-12-5-6-13(17)10-18(8-7-12)14-4-2-3-11(9-15)16-14/h2-4,12-13H,5-8,10H2,1H3/t12-,13+/m0/s1
• InChIKey: FPEYYYCMGRQRPO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyridine-2-carbonitrile
• 别名: 6-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.130766
• LogD (pH = 7.4): 0.39452767
• Log P: 2.1324322
• 摩尔折射率: 71.7897 cm^3
• 极化性: 27.207537 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.44
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1