3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile

• ChemBase编号: 853059
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C18H23N3O/c1-2-8-20-11-15-6-7-17(20)13-21(12-15)18(22)16-5-3-4-14(9-16)10-19/h3-5,9,15,17H,2,6-8,11-13H2,1H3/t15-,17-/m1/s1
• InChIKey: CBICAAXPFUWHHE-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• IUPAC传统名: 3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
• 别名: 3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68861663
• LogD (pH = 7.4): 0.97201246
• Log P: 2.4238706
• 摩尔折射率: 87.7955 cm^3
• 极化性: 33.47389 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.2
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3