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

• ChemBase编号: 534976
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H25N3O2/c21-11-15-1-4-17(5-2-15)20(24)23-13-16-3-6-19(23)14-22(12-16)18-7-9-25-10-8-18/h1-2,4-5,16,18-19H,3,6-10,12-14H2/t16-,19+/m0/s1
• InChIKey: OVGGKIQQIVJQMC-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7505115
• LogD (pH = 7.4): -0.21647094
• Log P: 1.5057262
• 摩尔折射率: 96.9984 cm^3
• 极化性: 37.121525 Å^3
• 极化表面积: 56.57 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 2