5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 593241
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H24N4O2/c20-9-16-3-2-15(10-21-16)19(24)23-12-14-1-4-18(23)13-22(11-14)17-5-7-25-8-6-17/h2-3,10,14,17-18H,1,4-8,11-13H2/t14-,18+/m0/s1
• InChIKey: SCDSSBOYZGLAPQ-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5318542
• LogD (pH = 7.4): -0.94299406
• Log P: 0.6739042
• 摩尔折射率: 94.4695 cm^3
• 极化性: 36.24388 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.51
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 2